CID 5284257

3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-23-one

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-18,20-25,28,30-31H,6-14H2,1-5H3/t16-,17+,18-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
DEBSZCRVYDZETE-UVDIOJNKSA-N
Compound name
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3396 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.0
[M+Na]+ 457.32882 212.5
[M-H]- 433.33232 210.6
[M+NH4]+ 452.37342 228.2
[M+K]+ 473.30276 207.2
[M+H-H2O]+ 417.33686 207.7
[M+HCOO]- 479.33780 211.1
[M+CH3COO]- 493.35345 230.8
[M+Na-2H]- 455.31427 203.6
[M]+ 434.33905 204.2
[M]- 434.34015 204.2
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.