CID 484150

2-[[5-[1-[3-(carboxymethylcarbamoyl)-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]acetic acid

Structural Information

Molecular Formula
C49H66Cl2N2O8
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)NCC(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)NCC(=O)O)C)C
InChI
InChI=1S/C49H66Cl2N2O8/c1-27(2)8-6-9-28(3)37-14-15-38-34-13-12-32-20-29(16-18-48(32,4)39(34)17-19-49(37,38)5)10-7-11-33(30-21-35(44(58)40(50)23-30)46(60)52-25-42(54)55)31-22-36(45(59)41(51)24-31)47(61)53-26-43(56)57/h11,21-24,27-29,32,34,37-39,58-59H,6-10,12-20,25-26H2,1-5H3,(H,52,60)(H,53,61)(H,54,55)(H,56,57)/t28?,29-,32-,34-,37+,38-,39-,48-,49+/m0/s1
InChIKey
BIGCFRKTVFGWBA-GBWCMUFGSA-N
Compound name
2-[[5-[1-[3-(carboxymethylcarbamoyl)-5-chloro-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]-3-chloro-2-hydroxybenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

880.4196 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.42688 260.9
[M+Na]+ 903.40882 267.1
[M-H]- 879.41232 264.2
[M+NH4]+ 898.45342 265.0
[M+K]+ 919.38276 259.1
[M+H-H2O]+ 863.41686 243.5
[M+HCOO]- 925.41780 266.2
[M+CH3COO]- 939.43345 312.1
[M+Na-2H]- 901.39427 289.9
[M]+ 880.41905 289.0
[M]- 880.42015 289.0
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.