CID 3011624

Cholest-8-en-3-one, 2,24,25-trihydroxy-4,4-dimethyl-, (2.alpha.,5.alpha.,14.xi.)-

Structural Information

Molecular Formula
C29H48O4
SMILES
C[C@H](CCC(C(C)(C)O)O)[C@H]1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4(C)C)O)C)C
InChI
InChI=1S/C29H48O4/c1-17(8-13-24(31)27(4,5)33)19-10-11-20-18-9-12-23-26(2,3)25(32)22(30)16-29(23,7)21(18)14-15-28(19,20)6/h17,19-20,22-24,30-31,33H,8-16H2,1-7H3/t17-,19-,20?,22-,23+,24?,28-,29-/m1/s1
InChIKey
MYNWNHZMZQAICF-FULYNTIFSA-N
Compound name
(2R,5R,10S,13R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2-hydroxy-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.35526 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 217.4
[M+Na]+ 483.34448 219.9
[M-H]- 459.34798 216.6
[M+NH4]+ 478.38908 234.8
[M+K]+ 499.31842 214.6
[M+H-H2O]+ 443.35252 213.9
[M+HCOO]- 505.35346 216.8
[M+CH3COO]- 519.36911 235.3
[M+Na-2H]- 481.32993 213.3
[M]+ 460.35471 212.6
[M]- 460.35581 212.6
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

No patent data available for this compound.