CID 476631

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

Structural Information

Molecular Formula
C39H48Cl2F2O6
SMILES
C[C@H](CCCC(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CCC(C6)(F)F)C)C
InChI
InChI=1S/C39H48Cl2F2O6/c1-20(28-9-10-29-25-8-7-23-19-39(42,43)14-13-37(23,2)30(25)11-12-38(28,29)3)5-4-6-24(21-15-26(35(46)47)33(44)31(40)17-21)22-16-27(36(48)49)34(45)32(41)18-22/h15-18,20,23-25,28-30,44-45H,4-14,19H2,1-3H3,(H,46,47)(H,48,49)/t20-,23-,25+,28-,29+,30+,37+,38-/m1/s1
InChIKey
GOTUVSIDILMGLW-KNSTUQFRSA-N
Compound name
5-[(5R)-1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(5R,8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.2796 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.28688 261.0
[M+Na]+ 743.26882 263.8
[M-H]- 719.27232 262.1
[M+NH4]+ 738.31342 268.0
[M+K]+ 759.24276 256.9
[M+H-H2O]+ 703.27686 254.2
[M+HCOO]- 765.27780 247.0
[M+CH3COO]- 779.29345 275.7
[M+Na-2H]- 741.25427 249.0
[M]+ 720.27905 258.0
[M]- 720.28015 258.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.