CID 12400

Methyl triacontanoate

Structural Information

Molecular Formula

C₃₁H₆₂O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3

InChIKey

BIRUBGLRQLAEFF-UHFFFAOYSA-N

Compound name

methyl triacontanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 97
Patents: 466.47498 Da
Monoisotopic Mass: 15.5
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]+	467.48226	236.1
[M+Na]+	489.46420	242.8
[M-H]-	465.46770	218.8
[M+NH4]+	484.50880	235.1
[M+K]+	505.43814	227.1
[M+H-H2O]+	449.47224	226.8
[M+HCOO]-	511.47318	245.6
[M+CH3COO]-	525.48883	244.5
[M+Na-2H]-	487.44965	228.7
[M]+	466.47443	237.9
[M]-	466.47553	237.9

Literature stripe

literature stripe

Patent stripe

patents stripe