CID 5283999

7alpha,12alpha-dihydroxy-3-oxochola-1,4-dien-24-oic acid

Structural Information

Molecular Formula
C24H34O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)O)C
InChI
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-20,22,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
QKYFOPPSEWXMGR-DFQOQHGMSA-N
Compound name
(4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.24063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 198.4
[M+Na]+ 425.22985 202.7
[M-H]- 401.23335 198.8
[M+NH4]+ 420.27445 216.1
[M+K]+ 441.20379 197.3
[M+H-H2O]+ 385.23789 193.9
[M+HCOO]- 447.23883 203.1
[M+CH3COO]- 461.25448 221.9
[M+Na-2H]- 423.21530 195.0
[M]+ 402.24008 194.2
[M]- 402.24118 194.2
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.