CID 9952916

Cetilistat

Structural Information

Molecular Formula

C₂₅H₃₉NO₃

SMILES

CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1

InChI

InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3

InChIKey

MVCQKIKWYUURMU-UHFFFAOYSA-N

Compound name

2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 26
References: 7103
Patents: 401.293 Da
Monoisotopic Mass: 9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	402.300276	205.9
[M+Na]+	424.282218	210.6
[M-H]-	400.285724	207.7
[M+NH4]+	419.326823	215.7
[M+K]+	440.256158	206.0
[M+H-H2O]+	384.290260	195.8
[M+HCOO]-	446.291201	223.3
[M+CH3COO]-	460.306851	227.9
[M+Na-2H]-	422.267666	207.1
[M]+	401.29245142	215.9
[M]-	401.29354858	215.9

Literature stripe

literature stripe

Patent stripe

patents stripe