CID 16219341

Erucic anhydride

Structural Information

Molecular Formula
C44H82O3
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3/b19-17-,20-18-
InChIKey
LVWSCSGKAPKSBZ-CLFAGFIQSA-N
Compound name
[(Z)-docos-13-enoyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

658.6264 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.63368 275.8
[M+Na]+ 681.61562 281.6
[M-H]- 657.61912 257.7
[M+NH4]+ 676.66022 277.3
[M+K]+ 697.58956 285.2
[M+H-H2O]+ 641.62366 275.4
[M+HCOO]- 703.62460 280.2
[M+CH3COO]- 717.64025 279.1
[M+Na-2H]- 679.60107 257.9
[M]+ 658.62585 275.6
[M]- 658.62695 275.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.