CID 16133979

562105-18-4

Structural Information

Molecular Formula
C94H90Cl2N10O23
SMILES
CCCCC1=CC=C(C=C1)CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=CC(=C(C(=C8C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O4)C=C2)C(=O)N1)NC)O)O)Cl)O)O)CN1CCN(CC1)CC1=CC=C(C=C1)C1=CC=CC=C1)O)C(=O)O)O)Cl)C(=O)O)O)O
InChI
InChI=1S/C94H90Cl2N10O23/c1-3-4-8-45-11-13-47(14-12-45)42-98-79-82(113)83(114)85(93(123)124)129-94(79)128-84-69-37-54-38-70(84)127-67-28-23-53(35-61(67)95)80(111)78-91(120)103-77(92(121)122)58-41-65(109)60(44-106-31-29-105(30-32-106)43-48-15-19-50(20-16-48)49-9-6-5-7-10-49)81(112)71(58)57-34-51(21-26-63(57)107)74(88(117)104-78)100-89(118)75(54)101-90(119)76-59-39-56(40-66(110)72(59)96)126-68-36-52(22-27-64(68)108)73(97-2)87(116)99-62(86(115)102-76)33-46-17-24-55(125-69)25-18-46/h5-7,9-28,34-41,62,73-80,82-83,85,94,97-98,107-114H,3-4,8,29-33,42-44H2,1-2H3,(H,99,116)(H,100,118)(H,101,119)(H,102,115)(H,103,120)(H,104,117)(H,121,122)(H,123,124)/t62-,73-,74-,75-,76+,77+,78+,79-,80-,82-,83+,85+,94-/m1/s1
InChIKey
FKCHQWCLFQSTLQ-HBTLEUASSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-[(4-butylphenyl)methylamino]-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-5,32-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-48-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1796.5558 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1797.5631 292.0
[M+Na]+ 1819.5450 306.5
[M-H]- 1795.5485 292.6
[M+NH4]+ 1814.5896 296.3
[M+K]+ 1835.5190 289.4
[M+H-H2O]+ 1779.5531 285.8
[M+HCOO]- 1841.5540 296.6
[M+CH3COO]- 1855.5697 297.5
[M+Na-2H]- 1817.5305 300.3
[M]+ 1796.5553 307.4
[M]- 1796.5563 307.4
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.