CID 181572

Tritriacontanoic acid

Structural Information

Molecular Formula

C₃₃H₆₆O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)

InChIKey

HQRWEDFDJHDPJC-UHFFFAOYSA-N

Compound name

tritriacontanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 776
References: 1886
Patents: 494.5063 Da
Monoisotopic Mass: 15.6
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]+	495.513576	242.7
[M+Na]+	517.495518	247.5
[M-H]-	493.499024	223.6
[M+NH4]+	512.540123	238.8
[M+K]+	533.469458	247.6
[M+H-H2O]+	477.503560	234.4
[M+HCOO]-	539.504501	249.1
[M+CH3COO]-	553.520151	248.2
[M+Na-2H]-	515.480966	235.0
[M]+	494.50575142	242.4
[M]-	494.50684858	242.4

Literature stripe

literature stripe

Patent stripe

patents stripe