CID 102514967

3,24-dioxo-cholest-4-en-26-oate

Structural Information

Molecular Formula
C27H40O4
SMILES
C[C@H](CCC(=O)C(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C27H40O4/c1-16(5-10-24(29)17(2)25(30)31)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h15-17,20-23H,5-14H2,1-4H3,(H,30,31)/t16-,17?,20+,21-,22+,23+,26+,27-/m1/s1
InChIKey
IMPAUPKKYVCXJW-NHLPYSNWSA-N
Compound name
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

428.29266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 208.7
[M+Na]+ 451.28188 209.4
[M-H]- 427.28538 209.9
[M+NH4]+ 446.32648 225.7
[M+K]+ 467.25582 204.7
[M+H-H2O]+ 411.28992 203.2
[M+HCOO]- 473.29086 211.9
[M+CH3COO]- 487.30651 231.5
[M+Na-2H]- 449.26733 201.9
[M]+ 428.29211 202.9
[M]- 428.29321 202.9
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.