CID 86173288

(5alpha,14alpha,24r)-14-methylergostan-3-one

Structural Information

Molecular Formula
C29H50O
SMILES
CC(C)C(C)CCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C
InChI
InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19-22,24-26H,8-18H2,1-7H3
InChIKey
WOVIRZFRRNEFES-UHFFFAOYSA-N
Compound name
17-(5,6-dimethylheptan-2-yl)-10,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.38617 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.393446 211.5
[M+Na]+ 437.375388 212.2
[M-H]- 413.378894 213.6
[M+NH4]+ 432.419993 232.1
[M+K]+ 453.349328 206.2
[M+H-H2O]+ 397.383430 204.8
[M+HCOO]- 459.384371 214.1
[M+CH3COO]- 473.400021 233.7
[M+Na-2H]- 435.360836 203.9
[M]+ 414.38562142 204.3
[M]- 414.38671858 204.3
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.