CID 5284135

7alpha-hydroxy-3,12-dioxochola-1,4-dien-24-oic acid

Structural Information

Molecular Formula
C24H32O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)C
InChI
InChI=1S/C24H32O5/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/h8-10,13,16-19,22,26H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1
InChIKey
QTUNPULUQOEUGW-DCKHNJRBSA-N
Compound name
(4R)-4-[(7R,8R,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-7,8,9,11,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22498 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23226 196.5
[M+Na]+ 423.21420 201.4
[M-H]- 399.21770 198.2
[M+NH4]+ 418.25880 214.8
[M+K]+ 439.18814 196.1
[M+H-H2O]+ 383.22224 191.6
[M+HCOO]- 445.22318 202.9
[M+CH3COO]- 459.23883 223.3
[M+Na-2H]- 421.19965 193.4
[M]+ 400.22443 193.2
[M]- 400.22553 193.2
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.