CID 5284030

1,7-dioxo-5beta-chol-2-en-24-oic acid

Structural Information

Molecular Formula
C24H34O4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(C(=O)C=CC4)C)C
InChI
InChI=1S/C24H34O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(11-12-23(16,17)2)24(3)15(13-19(22)25)5-4-6-20(24)26/h4,6,14-18,22H,5,7-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23-,24+/m1/s1
InChIKey
WTQLNJZNUFNEMV-DZCIQFTJSA-N
Compound name
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-1,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 195.6
[M+Na]+ 409.23492 199.3
[M-H]- 385.23842 197.9
[M+NH4]+ 404.27952 214.9
[M+K]+ 425.20886 193.9
[M+H-H2O]+ 369.24296 190.0
[M+HCOO]- 431.24390 201.9
[M+CH3COO]- 445.25955 222.3
[M+Na-2H]- 407.22037 191.9
[M]+ 386.24515 190.5
[M]- 386.24625 190.5
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.