CID 23724596

4a-carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](CCC=C(C)C)C1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C
InChI
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1
InChIKey
MYWAIWDQTCHPTH-YCIQJMEESA-N
Compound name
(3S,4S,5R,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

21
Patents

442.3447 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 214.8
[M+Na]+ 465.33392 216.7
[M-H]- 441.33742 214.9
[M+NH4]+ 460.37852 233.2
[M+K]+ 481.30786 210.3
[M+H-H2O]+ 425.34196 209.7
[M+HCOO]- 487.34290 216.4
[M+CH3COO]- 501.35855 233.0
[M+Na-2H]- 463.31937 208.1
[M]+ 442.34415 208.6
[M]- 442.34525 208.6
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.