CID 72710790

Erucyl arachidate

Structural Information

Molecular Formula
C42H82O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H82O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-41H2,1-2H3/b19-17-
InChIKey
ASINLNZZPBNYRP-ZPHPHTNESA-N
Compound name
[(Z)-docos-13-enyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

618.6315 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.63878 272.4
[M+Na]+ 641.62072 277.3
[M-H]- 617.62422 251.1
[M+NH4]+ 636.66532 270.9
[M+K]+ 657.59466 280.5
[M+H-H2O]+ 601.62876 271.2
[M+HCOO]- 663.62970 278.1
[M+CH3COO]- 677.64535 274.0
[M+Na-2H]- 639.60617 253.9
[M]+ 618.63095 272.5
[M]- 618.63205 272.5
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