CID 5364841

Nervonic acid methyl ester

Structural Information

Molecular Formula
C25H48O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10-
InChIKey
AINIZSBLAFHZCP-KHPPLWFESA-N
Compound name
methyl (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

380.36542 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.37270 208.8
[M+Na]+ 403.35464 208.6
[M-H]- 379.35814 205.6
[M+NH4]+ 398.39924 220.9
[M+K]+ 419.32858 203.6
[M+H-H2O]+ 363.36268 200.8
[M+HCOO]- 425.36362 226.2
[M+CH3COO]- 439.37927 225.7
[M+Na-2H]- 401.34009 204.5
[M]+ 380.36487 218.0
[M]- 380.36597 218.0
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