CID 5283996

7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid

Structural Information

Molecular Formula
C24H36O5
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)CC[C@]34C)O)O)C
InChI
InChI=1S/C24H36O5/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/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
ZZUMXQCSMJCDDC-DFQOQHGMSA-N
Compound name
(4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

13
Patents

404.2563 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.26358 199.5
[M+Na]+ 427.24552 202.8
[M-H]- 403.24902 199.4
[M+NH4]+ 422.29012 217.0
[M+K]+ 443.21946 197.5
[M+H-H2O]+ 387.25356 195.2
[M+HCOO]- 449.25450 202.7
[M+CH3COO]- 463.27015 222.3
[M+Na-2H]- 425.23097 195.2
[M]+ 404.25575 193.8
[M]- 404.25685 193.8
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

patents stripe