CID 52931547

(25s)-3-oxo-cholest-1,4-dien-26-oic acid

Structural Information

Molecular Formula
C28H42O3
SMILES
C[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]23C)[C@H]4[C@]1([C@H](CC4)[C@H](C)CCC[C@H](C)C(=O)O)C
InChI
InChI=1S/C28H42O3/c1-17(7-6-8-18(2)26(30)31)23-11-12-24-22-10-9-20-16-21(29)13-14-27(20,4)25(22)15-19(3)28(23,24)5/h13-14,16-19,22-25H,6-12,15H2,1-5H3,(H,30,31)/t17-,18+,19-,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey
RFEZENMTQWRBKP-OQXXJURASA-N
Compound name
(2S,6R)-2-methyl-6-[(8S,9S,10R,12R,13R,14S,17R)-10,12,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3134 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 210.3
[M+Na]+ 449.30262 212.6
[M-H]- 425.30612 212.2
[M+NH4]+ 444.34722 228.0
[M+K]+ 465.27656 206.8
[M+H-H2O]+ 409.31066 204.3
[M+HCOO]- 471.31160 215.3
[M+CH3COO]- 485.32725 232.8
[M+Na-2H]- 447.28807 204.0
[M]+ 426.31285 206.4
[M]- 426.31395 206.4
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.