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

147
Patents

658.6264 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.633676 275.8
[M+Na]+ 681.615618 281.6
[M-H]- 657.619124 257.7
[M+NH4]+ 676.660223 277.3
[M+K]+ 697.589558 285.2
[M+H-H2O]+ 641.623660 275.4
[M+HCOO]- 703.624601 280.2
[M+CH3COO]- 717.640251 279.1
[M+Na-2H]- 679.601066 257.9
[M]+ 658.62585142 275.6
[M]- 658.62694858 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

literature stripe

Patent stripe

patents stripe