CID 74961

Undecanoic anhydride

Structural Information

Molecular Formula

C₂₂H₄₂O₃

SMILES

CCCCCCCCCCC(=O)OC(=O)CCCCCCCCCC

InChI

InChI=1S/C22H42O3/c1-3-5-7-9-11-13-15-17-19-21(23)25-22(24)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

InChIKey

DGJTZXXNXZVULP-UHFFFAOYSA-N

Compound name

undecanoyl undecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 246
Patents: 354.3134 Da
Monoisotopic Mass: 9.1
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]+	355.320676	199.2
[M+Na]+	377.302618	200.0
[M-H]-	353.306124	196.7
[M+NH4]+	372.347223	212.3
[M+K]+	393.276558	196.8
[M+H-H2O]+	337.310660	191.7
[M+HCOO]-	399.311601	216.9
[M+CH3COO]-	413.327251	219.4
[M+Na-2H]-	375.288066	195.3
[M]+	354.31285142	208.1
[M]-	354.31394858	208.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe