CID 440466

4alpha-carboxy-5alpha-cholest-7-en-3beta-ol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCCC(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/C28H46O3/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/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1
InChIKey
FXBZYWGMTFSORP-QPCSTCLVSA-N
Compound name
(3S,4S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-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
1
Annotation Hits

1
References

0
Patents

430.3447 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.351976 213.1
[M+Na]+ 453.333918 213.9
[M-H]- 429.337424 213.2
[M+NH4]+ 448.378523 230.1
[M+K]+ 469.307858 208.1
[M+H-H2O]+ 413.341960 207.7
[M+HCOO]- 475.342901 214.9
[M+CH3COO]- 489.358551 231.7
[M+Na-2H]- 451.319366 205.5
[M]+ 430.34415142 206.8
[M]- 430.34524858 206.8
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.