CID 5320340

11-oxotriacontanoic acid

Structural Information

Molecular Formula

C₃₀H₅₈O₃

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O

InChI

InChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30(32)33/h2-28H2,1H3,(H,32,33)

InChIKey

HZSPEMFCEKPTSF-UHFFFAOYSA-N

Compound name

11-oxotriacontanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 466.4386 Da
Monoisotopic Mass: 11.5
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]+	467.44588	230.3
[M+Na]+	489.42782	236.3
[M-H]-	465.43132	215.3
[M+NH4]+	484.47242	229.2
[M+K]+	505.40176	235.2
[M+H-H2O]+	449.43586	224.7
[M+HCOO]-	511.43680	236.5
[M+CH3COO]-	525.45245	241.4
[M+Na-2H]-	487.41327	225.0
[M]+	466.43805	230.3
[M]-	466.43915	230.3

Literature stripe

literature stripe

Patent stripe

patents stripe