CID 9547458

(5z,7e)-(1s,3r)-22-(3-hydroxyphenyl)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C28H38O3
SMILES
C[C@H](CC1=CC(=CC=C1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C28H38O3/c1-18(14-20-6-4-8-23(29)15-20)25-11-12-26-21(7-5-13-28(25,26)3)9-10-22-16-24(30)17-27(31)19(22)2/h4,6,8-10,15,18,24-27,29-31H,2,5,7,11-14,16-17H2,1,3H3/b21-9+,22-10-/t18-,24-,25-,26+,27+,28-/m1/s1
InChIKey
PESFUVNNLNFQLS-GXYCSZSFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.2821 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.28938 209.0
[M+Na]+ 445.27132 210.6
[M-H]- 421.27482 213.4
[M+NH4]+ 440.31592 221.6
[M+K]+ 461.24526 202.3
[M+H-H2O]+ 405.27936 202.0
[M+HCOO]- 467.28030 215.7
[M+CH3COO]- 481.29595 223.3
[M+Na-2H]- 443.25677 200.3
[M]+ 422.28155 198.4
[M]- 422.28265 198.4
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.