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
3
Annotation Hits

0
References

29
Patents

442.3447 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.351976 214.8
[M+Na]+ 465.333918 216.7
[M-H]- 441.337424 214.9
[M+NH4]+ 460.378523 233.2
[M+K]+ 481.307858 210.3
[M+H-H2O]+ 425.341960 209.7
[M+HCOO]- 487.342901 216.4
[M+CH3COO]- 501.358551 233.0
[M+Na-2H]- 463.319366 208.1
[M]+ 442.34415142 208.6
[M]- 442.34524858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.