CID 162677506

Chembl4802245

Structural Information

Molecular Formula
C135H197N4O73
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)NCCCO[C@@H]4[C@H]([C@H]5[C@H](O[C@@H]4O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O5)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)CO)O)C=CC1=C(C(=CC=C2C(C3=C(N2CCC(=O)NCCCO[C@@H]2[C@H]([C@H]4[C@H](O[C@@H]2O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H](O4)[C@@H]([C@H]2O)O)CO)CO)CO)CO)CO)CO)CO)O)C=CC2=CC=CC=C23)(C)C)CCC1)OC)C
InChI
InChI=1S/C135H196N4O73/c1-134(2)71(138(55-23-19-49-13-6-8-17-53(49)75(55)134)31-27-73(154)136-29-11-33-183-118-101(180)116-69(47-152)197-132(118)211-114-67(45-150)195-128(99(178)87(114)166)207-110-63(41-146)191-124(95(174)83(110)162)203-106-59(37-142)187-120(91(170)79(106)158)199-104-57(35-140)185-122(89(168)77(104)156)201-108-61(39-144)189-126(93(172)81(108)160)205-112-65(43-148)193-130(209-116)97(176)85(112)164)25-21-51-15-10-16-52(103(51)182-5)22-26-72-135(3,4)76-54-18-9-7-14-50(54)20-24-56(76)139(72)32-28-74(155)137-30-12-34-184-119-102(181)117-70(48-153)198-133(119)212-115-68(46-151)196-129(100(179)88(115)167)208-111-64(42-147)192-125(96(175)84(111)163)204-107-60(38-143)188-121(92(171)80(107)159)200-105-58(36-141)186-123(90(169)78(105)157)202-109-62(40-145)190-127(94(173)82(109)161)206-113-66(44-149)194-131(210-117)98(177)86(113)165/h6-9,13-14,17-26,57-70,77-102,104-133,140-153,156-181H,10-12,15-16,27-48H2,1-5H3,(H-,136,137,154,155)/p+1/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m1/s1
InChIKey
QLEUJYPCXOSVLJ-SMUIQETHSA-O
Compound name
3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-oxo-3-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]propylamino]propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]propyl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

3042.1826 Da
Monoisotopic Mass

-21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3043.1899 334.6
[M+Na]+ 3065.1718 335.6
[M+NH4]+ 3060.2164 334.9
[M+K]+ 3081.1458 333.3
[M-H]- 3041.1753 335.0
[M+Na-2H]- 3063.1573 334.3
[M]+ 3042.1821 335.1
[M]- 3042.1831 335.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.