CID 5322010

Triacontanedioic acid

Structural Information

Molecular Formula

C₃₀H₅₈O₄

SMILES

C(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C30H58O4/c31-29(32)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(33)34/h1-28H2,(H,31,32)(H,33,34)

InChIKey

JADFUOUIMWDTFX-UHFFFAOYSA-N

Compound name

triacontanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 606
Patents: 482.4335 Da
Monoisotopic Mass: 12.9
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]+	483.44078	232.0
[M+Na]+	505.42272	236.3
[M-H]-	481.42622	217.2
[M+NH4]+	500.46732	229.3
[M+K]+	521.39666	235.3
[M+H-H2O]+	465.43076	230.8
[M+HCOO]-	527.43170	236.4
[M+CH3COO]-	541.44735	240.7
[M+Na-2H]-	503.40817	217.1
[M]+	482.43295	230.4
[M]-	482.43405	230.4

Literature stripe

literature stripe

Patent stripe

patents stripe