CID 121516

1674-74-4

Structural Information

Molecular Formula
C31H53NO5
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CC1CC(=O)NC(=O)C1)C2CC(CC(C2=O)C)C
InChI
InChI=1S/C31H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(35)37-27(20-25-21-28(33)32-29(34)22-25)26-19-23(2)18-24(3)31(26)36/h23-27H,4-22H2,1-3H3,(H,32,33,34)
InChIKey
BKXAUWUSSIYLHF-UHFFFAOYSA-N
Compound name
[1-(3,5-dimethyl-2-oxocyclohexyl)-2-(2,6-dioxopiperidin-4-yl)ethyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.3924 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.39968 235.0
[M+Na]+ 542.38162 232.3
[M-H]- 518.38512 234.7
[M+NH4]+ 537.42622 238.7
[M+K]+ 558.35556 226.8
[M+H-H2O]+ 502.38966 225.1
[M+HCOO]- 564.39060 241.7
[M+CH3COO]- 578.40625 249.2
[M+Na-2H]- 540.36707 223.0
[M]+ 519.39185 235.2
[M]- 519.39295 235.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.