CID 102514976

4alpha-carboxy-5alpha-cholesta-7,24-dien-3beta-ol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C
InChI
InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,9,18,20-25,29H,6,8,10-16H2,1-5H3,(H,30,31)/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1
InChIKey
BWHPOOZLIGPHHL-QPCSTCLVSA-N
Compound name
(3S,4S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.336316 212.0
[M+Na]+ 451.318258 213.1
[M-H]- 427.321764 212.1
[M+NH4]+ 446.362863 229.0
[M+K]+ 467.292198 206.7
[M+H-H2O]+ 411.326300 206.6
[M+HCOO]- 473.327241 213.9
[M+CH3COO]- 487.342891 230.5
[M+Na-2H]- 449.303706 204.4
[M]+ 428.32849142 204.9
[M]- 428.32958858 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.