CID 484157

(2s)-2-[[5-[1-[3-[[(1s)-1-carboxy-4-hydroxy-4-oxo-butyl]carbamoyl]-5-chloro-4-hydroxy-phenyl]-4-[(3s,5s,8r,9s,10s,13r,14s,17r)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]butyl]-3-chloro-2-hydroxy-benzoyl]amino]pentanedioic acid

Structural Information

Molecular Formula
C55H76Cl2N2O12
SMILES
CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCCC(C5=CC(=C(C(=C5)Cl)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C)C
InChI
InChI=1S/C55H76Cl2N2O12/c1-29(2)8-6-9-30(3)39-14-15-40-36-13-12-34-24-31(20-22-54(34,4)41(36)21-23-55(39,40)5)10-7-11-35(32-25-37(48(64)42(56)27-32)50(66)58-44(52(68)69)16-18-46(60)61)33-26-38(49(65)43(57)28-33)51(67)59-45(53(70)71)17-19-47(62)63/h25-31,34-36,39-41,44-45,64-65H,6-24H2,1-5H3,(H,58,66)(H,59,67)(H,60,61)(H,62,63)(H,68,69)(H,70,71)/t30?,31-,34-,36-,39+,40-,41-,44-,45-,54-,55+/m0/s1
InChIKey
GIPAVLQUDOLMRW-WPRTWXJXSA-N
Compound name
(2S)-2-[[3-chloro-5-[1-[3-chloro-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-hydroxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl]-2-hydroxybenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1026.4775 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.4848 281.4
[M+Na]+ 1049.4667 285.0
[M-H]- 1025.4702 287.3
[M+NH4]+ 1044.5113 285.3
[M+K]+ 1065.4407 277.0
[M+H-H2O]+ 1009.4748 262.5
[M+HCOO]- 1071.4757 286.0
[M+CH3COO]- 1085.4914 288.6
[M+Na-2H]- 1047.4522 313.1
[M]+ 1026.4770 312.1
[M]- 1026.4780 312.1
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.