CID 9547281

(5z,7e)-(3s)-3-hydroxy-9,10-seco-5,7,10(19)-cholatrien-24-oic acid

Structural Information

Molecular Formula
C24H36O3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C24H36O3/c1-16-6-10-20(25)15-19(16)9-8-18-5-4-14-24(3)21(11-12-22(18)24)17(2)7-13-23(26)27/h8-9,17,20-22,25H,1,4-7,10-15H2,2-3H3,(H,26,27)/b18-8+,19-9-/t17-,20+,21-,22+,24-/m1/s1
InChIKey
JJEWWCWHZFDCDG-PXTZRIKZSA-N
Compound name
(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.26645 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.27373 196.7
[M+Na]+ 395.25567 197.5
[M-H]- 371.25917 198.8
[M+NH4]+ 390.30027 211.9
[M+K]+ 411.22961 190.8
[M+H-H2O]+ 355.26371 191.1
[M+HCOO]- 417.26465 204.1
[M+CH3COO]- 431.28030 215.1
[M+Na-2H]- 393.24112 188.6
[M]+ 372.26590 186.9
[M]- 372.26700 186.9
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.