CID 6452026

Docosyl hydrogen fumarate

Structural Information

Molecular Formula

C₂₆H₄₈O₄

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O

InChI

InChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-30-26(29)23-22-25(27)28/h22-23H,2-21,24H2,1H3,(H,27,28)/b23-22+

InChIKey

RMLKCUDDJZHVOL-GHVJWSGMSA-N

Compound name

(E)-4-docosoxy-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 424.35526 Da
Monoisotopic Mass: 10.8
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]+	425.362536	217.7
[M+Na]+	447.344478	216.5
[M-H]-	423.347984	204.5
[M+NH4]+	442.389083	216.5
[M+K]+	463.318418	211.4
[M+H-H2O]+	407.352520	209.5
[M+HCOO]-	469.353461	225.1
[M+CH3COO]-	483.369111	229.6
[M+Na-2H]-	445.329926	211.4
[M]+	424.35471142	216.4
[M]-	424.35580858	216.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe