CID 460280

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

Structural Information

Molecular Formula
C39H46Cl2F2O6
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(CCC(C6)(F)F)C)C
InChI
InChI=1S/C39H46Cl2F2O6/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/h6,15-18,20,23,25,28-30,44-45H,4-5,7-14,19H2,1-3H3,(H,46,47)(H,48,49)/t20-,23-,25+,28-,29+,30+,37+,38-/m1/s1
InChIKey
DZYBUBMYCKMAMW-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]hex-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.264 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.27128 260.6
[M+Na]+ 741.25322 263.7
[M-H]- 717.25672 261.7
[M+NH4]+ 736.29782 267.6
[M+K]+ 757.22716 256.2
[M+H-H2O]+ 701.26126 253.9
[M+HCOO]- 763.26220 246.8
[M+CH3COO]- 777.27785 274.7
[M+Na-2H]- 739.23867 248.5
[M]+ 718.26345 256.8
[M]- 718.26455 256.8
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.