CID 5284089

(22e)-1alpha,3beta-dihydroxychola-5,16,22-trien-24-oic acid

Structural Information

Molecular Formula
C24H34O4
SMILES
C[C@H](/C=C/C(=O)O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
InChI
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h4-5,7,9,14,16-17,19-21,25-26H,6,8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,16-,17+,19+,20+,21+,23-,24+/m1/s1
InChIKey
QKMUYLAFPCTBBC-GYMAPVEQSA-N
Compound name
(E,4R)-4-[(1S,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.2457 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 197.0
[M+Na]+ 409.23492 200.8
[M-H]- 385.23842 197.2
[M+NH4]+ 404.27952 215.3
[M+K]+ 425.20886 194.4
[M+H-H2O]+ 369.24296 192.1
[M+HCOO]- 431.24390 201.7
[M+CH3COO]- 445.25955 217.6
[M+Na-2H]- 407.22037 193.6
[M]+ 386.24515 190.7
[M]- 386.24625 190.7
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.