CID 5320251

Octacosanedioic acid

Structural Information

Molecular Formula

C₂₈H₅₄O₄

SMILES

C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C28H54O4/c29-27(30)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(31)32/h1-26H2,(H,29,30)(H,31,32)

InChIKey

WHTKRYWWSTYDNH-UHFFFAOYSA-N

Compound name

octacosanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 487
Patents: 454.40222 Da
Monoisotopic Mass: 11.9
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]+	455.409496	224.8
[M+Na]+	477.391438	229.5
[M-H]-	453.394944	210.8
[M+NH4]+	472.436043	222.2
[M+K]+	493.365378	227.7
[M+H-H2O]+	437.399480	218.8
[M+HCOO]-	499.400421	230.1
[M+CH3COO]-	513.416071	234.9
[M+Na-2H]-	475.376886	219.5
[M]+	454.40167142	223.5
[M]-	454.40276858	223.5

Literature stripe

literature stripe

Patent stripe

patents stripe