CID 5284259

3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-24-one

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCC(=O)C(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)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-21,23-25,28,30-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,23-,24+,25+,26+,27-/m1/s1
InChIKey
ARCPYLSHVXKOSK-ZKATULPVSA-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-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

434.3396 Da
Monoisotopic Mass

4.8
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

literature stripe

Patent stripe

patents stripe