CID 484154

(2s)-2-[[5-[1-[3-[[(1s)-1-carboxy-3-hydroxy-3-oxo-propyl]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]but-1-enyl]-3-chloro-2-hydroxy-benzoyl]amino]butanedioic acid

Structural Information

Molecular Formula
C53H70Cl2N2O12
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)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C)C
InChI
InChI=1S/C53H70Cl2N2O12/c1-27(2)8-6-9-28(3)37-14-15-38-34-13-12-32-20-29(16-18-52(32,4)39(34)17-19-53(37,38)5)10-7-11-33(30-21-35(46(62)40(54)23-30)48(64)56-42(50(66)67)25-44(58)59)31-22-36(47(63)41(55)24-31)49(65)57-43(51(68)69)26-45(60)61/h11,21-24,27-29,32,34,37-39,42-43,62-63H,6-10,12-20,25-26H2,1-5H3,(H,56,64)(H,57,65)(H,58,59)(H,60,61)(H,66,67)(H,68,69)/t28?,29-,32-,34-,37+,38-,39-,42-,43-,52-,53+/m0/s1
InChIKey
PHKHNFRWBACUFW-BIEZCGBSSA-N
Compound name
(2S)-2-[[3-chloro-5-[1-[3-chloro-5-[[(1S)-1,2-dicarboxyethyl]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]but-1-enyl]-2-hydroxybenzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

996.4306 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.43788 274.9
[M+Na]+ 1019.4198 278.5
[M-H]- 995.42332 280.9
[M+NH4]+ 1014.4644 278.8
[M+K]+ 1035.3938 270.7
[M+H-H2O]+ 979.42786 256.1
[M+HCOO]- 1041.4288 279.7
[M+CH3COO]- 1055.4445 282.5
[M+Na-2H]- 1017.4053 306.4
[M]+ 996.43005 305.6
[M]- 996.43115 305.6
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.