CID 5284159

7alpha-hydroxy-3,12-dioxochol-4-en-24-oic acid

Structural Information

Molecular Formula
C24H34O5
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)CC[C@]34C)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/h10,13,16-19,22,26H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1
InChIKey
NOJUFCRKPMOVKL-DCKHNJRBSA-N
Compound name
(4R)-4-[(7R,8R,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.24063 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 197.6
[M+Na]+ 425.22985 201.5
[M-H]- 401.23335 198.8
[M+NH4]+ 420.27445 215.7
[M+K]+ 441.20379 196.3
[M+H-H2O]+ 385.23789 192.9
[M+HCOO]- 447.23883 202.5
[M+CH3COO]- 461.25448 223.7
[M+Na-2H]- 423.21530 193.6
[M]+ 402.24008 192.8
[M]- 402.24118 192.8
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.