CID 460279

24-[bis(3'-carboxy-5'-chloro-4'-hydroxyphenyl)methylene]cholane

Structural Information

Molecular Formula
C39H48Cl2O6
SMILES
C[C@H](CCC=C(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/C39H48Cl2O6/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/h9,17-21,24,26,29-31,42-43H,4-8,10-16H2,1-3H3,(H,44,45)(H,46,47)/t21-,24+,26+,29-,30+,31+,38+,39-/m1/s1
InChIKey
GZOZWCBVEHWIIA-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]hex-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.2828 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.29008 257.0
[M+Na]+ 705.27202 257.6
[M-H]- 681.27552 260.1
[M+NH4]+ 700.31662 263.1
[M+K]+ 721.24596 250.6
[M+H-H2O]+ 665.28006 251.3
[M+HCOO]- 727.28100 244.8
[M+CH3COO]- 741.29665 269.4
[M+Na-2H]- 703.25747 244.8
[M]+ 682.28225 253.7
[M]- 682.28335 253.7
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.