CID 476625

5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-5-[(3s,5s,8r,9r,10s,13r,14r,17r)-17-[(1r)-1,5-dimethylhexyl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pent-1-enyl]-3-chloro-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C47H64Cl2O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4)CCCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C)C
InChI
InChI=1S/C47H64Cl2O6/c1-27(2)10-9-11-28(3)36-14-15-39-46(36,5)21-18-40-45(4)19-16-29(22-32(45)17-20-47(39,40)6)12-7-8-13-33(30-23-34(43(52)53)41(50)37(48)25-30)31-24-35(44(54)55)42(51)38(49)26-31/h13,23-29,32,36,39-40,50-51H,7-12,14-22H2,1-6H3,(H,52,53)(H,54,55)/t28-,29+,32+,36-,39-,40-,45+,46-,47+/m1/s1
InChIKey
WUPDITPCPJUSJJ-QOEXINKFSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(3S,5S,8R,9R,10S,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pent-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.408 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.41528 281.4
[M+Na]+ 817.39722 280.1
[M-H]- 793.40072 283.2
[M+NH4]+ 812.44182 285.1
[M+K]+ 833.37116 273.6
[M+H-H2O]+ 777.40526 276.0
[M+HCOO]- 839.40620 265.8
[M+CH3COO]- 853.42185 291.5
[M+Na-2H]- 815.38267 266.3
[M]+ 794.40745 280.9
[M]- 794.40855 280.9
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.