CID 88852878

Schembl11909110

Structural Information

Molecular Formula

C₂₅H₄₈O₄

SMILES

CCCCCCCCCCCCCCCCCCCCC(C(=O)O)OC(=O)CC

InChI

InChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25(27)28)29-24(26)4-2/h23H,3-22H2,1-2H3,(H,27,28)

InChIKey

LOWKAPOAYDKKLR-UHFFFAOYSA-N

Compound name

2-propanoyloxydocosanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 412.35526 Da
Monoisotopic Mass: 10.7
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]+	413.36254	215.7
[M+Na]+	435.34448	214.4
[M-H]-	411.34798	203.7
[M+NH4]+	430.38908	216.0
[M+K]+	451.31842	210.6
[M+H-H2O]+	395.35252	207.7
[M+HCOO]-	457.35346	220.5
[M+CH3COO]-	471.36911	228.9
[M+Na-2H]-	433.32993	208.5
[M]+	412.35471	214.9
[M]-	412.35581	214.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe