CID 476630

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

Structural Information

Molecular Formula
C39H50Cl2O6
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(CCCC6)C)C
InChI
InChI=1S/C39H50Cl2O6/c1-21(29-12-13-30-26-11-10-24-8-4-5-15-38(24,2)31(26)14-16-39(29,30)3)7-6-9-25(22-17-27(36(44)45)34(42)32(40)19-22)23-18-28(37(46)47)35(43)33(41)20-23/h17-21,24-26,29-31,42-43H,4-16H2,1-3H3,(H,44,45)(H,46,47)/t21-,24+,26+,29-,30+,31+,38+,39-/m1/s1
InChIKey
LBEPRYRJSHTVAP-VBWZYXDESA-N
Compound name
5-[(5R)-1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.29846 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.30574 257.3
[M+Na]+ 707.28768 257.6
[M-H]- 683.29118 260.4
[M+NH4]+ 702.33228 263.4
[M+K]+ 723.26162 251.1
[M+H-H2O]+ 667.29572 251.5
[M+HCOO]- 729.29666 245.0
[M+CH3COO]- 743.31231 270.3
[M+Na-2H]- 705.27313 245.2
[M]+ 684.29791 254.8
[M]- 684.29901 254.8
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.