CID 12943206

Stigmasta-4,6-dien-3-one

Structural Information

Molecular Formula
C29H46O
SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C)C(C)C
InChI
InChI=1S/C29H46O/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/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3
InChIKey
KEAZWUZFBSXOMV-UHFFFAOYSA-N
Compound name
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

410.35486 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 211.0
[M+Na]+ 433.34408 212.4
[M-H]- 409.34758 213.7
[M+NH4]+ 428.38868 230.0
[M+K]+ 449.31802 206.1
[M+H-H2O]+ 393.35212 203.7
[M+HCOO]- 455.35306 216.6
[M+CH3COO]- 469.36871 233.2
[M+Na-2H]- 431.32953 204.1
[M]+ 410.35431 206.2
[M]- 410.35541 206.2
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