CID 155801639

[man]hassallidin d

Structural Information

Molecular Formula
C81H125N11O33
SMILES
CCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)/C(=C/C)/NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CC4=CC=C(C=C4)O)C)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C81H125N11O33/c1-9-11-12-13-14-15-16-17-18-19-20-21-52(122-80-68(109)69(51(100)37-119-80)125-79-60(84-42(7)97)65(106)62(103)53(35-93)123-79)64(105)77(117)90-58(39(4)96)74(114)91-59-40(5)120-78(118)50(33-44-24-28-46(99)29-25-44)88-76(116)61(41(6)121-81-67(108)66(107)63(104)54(36-94)124-81)92(8)56(102)34-83-70(110)48(30-31-55(82)101)86-71(111)47(10-2)85-72(112)49(32-43-22-26-45(98)27-23-43)87-73(113)57(38(3)95)89-75(59)115/h10,22-29,38-41,48-54,57-69,79-81,93-96,98-100,103-109H,9,11-21,30-37H2,1-8H3,(H2,82,101)(H,83,110)(H,84,97)(H,85,112)(H,86,111)(H,87,113)(H,88,116)(H,89,115)(H,90,117)(H,91,114)/b47-10-/t38-,39?,40+,41?,48+,49+,50-,51+,52?,53-,54-,57-,58?,59-,60-,61?,62-,63-,64?,65-,66+,67+,68-,69+,79+,80-,81+/m0/s1
InChIKey
AYELXTBYKCDRNR-IAOQKTDDSA-N
Compound name
3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(3S,12R,15Z,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1779.8441 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1780.8514 365.9
[M+Na]+ 1802.8333 362.9
[M-H]- 1778.8368 368.5
[M+NH4]+ 1797.8779 363.1
[M+K]+ 1818.8073 348.1
[M+H-H2O]+ 1762.8414 343.4
[M+HCOO]- 1824.8423 361.3
[M+CH3COO]- 1838.8580 361.2
[M+Na-2H]- 1800.8188 393.6
[M]+ 1779.8436 355.2
[M]- 1779.8446 355.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.