CID 22298944

4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[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/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1
InChIKey
JHIWIFRQJXLNEU-GSQAGGHASA-N
Compound name
(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

12
Patents

428.32904 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 212.0
[M+Na]+ 451.31826 213.1
[M-H]- 427.32176 212.1
[M+NH4]+ 446.36286 229.0
[M+K]+ 467.29220 206.7
[M+H-H2O]+ 411.32630 206.6
[M+HCOO]- 473.32724 213.9
[M+CH3COO]- 487.34289 230.5
[M+Na-2H]- 449.30371 204.4
[M]+ 428.32849 204.9
[M]- 428.32959 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

No literature data available for this compound.

Patent stripe

patents stripe