CID 4529149

5a-tomatidan-3-one

Structural Information

Molecular Formula
C27H43NO2
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(=O)C6)C)C)C)NC1
InChI
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3
InChIKey
VCYNHQOAZQMPOJ-UHFFFAOYSA-N
Compound name
5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

413.32938 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.33666 207.9
[M+Na]+ 436.31860 211.2
[M-H]- 412.32210 211.4
[M+NH4]+ 431.36320 228.1
[M+K]+ 452.29254 203.5
[M+H-H2O]+ 396.32664 198.8
[M+HCOO]- 458.32758 206.7
[M+CH3COO]- 472.34323 212.9
[M+Na-2H]- 434.30405 200.8
[M]+ 413.32883 195.6
[M]- 413.32993 195.6
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

patents stripe