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]+ 435.346876 212.0
[M+Na]+ 457.328818 212.5
[M-H]- 433.332324 210.6
[M+NH4]+ 452.373423 228.2
[M+K]+ 473.302758 207.2
[M+H-H2O]+ 417.336860 207.7
[M+HCOO]- 479.337801 211.1
[M+CH3COO]- 493.353451 230.8
[M+Na-2H]- 455.314266 203.6
[M]+ 434.33905142 204.2
[M]- 434.34014858 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.