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]+ 429.299936 208.7
[M+Na]+ 451.281878 209.4
[M-H]- 427.285384 209.9
[M+NH4]+ 446.326483 225.7
[M+K]+ 467.255818 204.7
[M+H-H2O]+ 411.289920 203.2
[M+HCOO]- 473.290861 211.9
[M+CH3COO]- 487.306511 231.5
[M+Na-2H]- 449.267326 201.9
[M]+ 428.29211142 202.9
[M]- 428.29320858 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.