CID 5284128

3alpha-hydroxy-12-oxo-5beta-chola-7,9(11)-dien-24-oic acid

Structural Information

Molecular Formula
C24H34O4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C=C3C2=CC[C@H]4[C@@]3(CC[C@H](C4)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)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,13-16,18-19,25H,4-5,7-12H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,23+,24-/m1/s1
InChIKey
ZBOSYSDRXVXLAH-YLDMDQPTSA-N
Compound name
(4R)-4-[(3R,5R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.2457 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 196.3
[M+Na]+ 409.23492 200.3
[M-H]- 385.23842 197.8
[M+NH4]+ 404.27952 215.2
[M+K]+ 425.20886 194.7
[M+H-H2O]+ 369.24296 191.0
[M+HCOO]- 431.24390 202.5
[M+CH3COO]- 445.25955 220.3
[M+Na-2H]- 407.22037 193.2
[M]+ 386.24515 191.7
[M]- 386.24625 191.8
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.