CID 14160308

22,23-dihydro-a-spinasterone

Structural Information

Molecular Formula
C29H48O
SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3
InChIKey
JWANJDUXWSJWER-UHFFFAOYSA-N
Compound name
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

412.3705 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.377776 212.1
[M+Na]+ 435.359718 212.5
[M-H]- 411.363224 214.4
[M+NH4]+ 430.404323 230.9
[M+K]+ 451.333658 206.3
[M+H-H2O]+ 395.367760 205.0
[M+HCOO]- 457.368701 216.3
[M+CH3COO]- 471.384351 233.6
[M+Na-2H]- 433.345166 204.2
[M]+ 412.36995142 205.9
[M]- 412.37104858 205.9
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