CID 5364423

Methyl erucate

Structural Information

Molecular Formula
C23H44O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
InChIKey
ZYNDJIBBPLNPOW-KHPPLWFESA-N
Compound name
methyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

975
Patents

352.33414 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.34142 200.0
[M+Na]+ 375.32336 200.7
[M-H]- 351.32686 197.2
[M+NH4]+ 370.36796 213.3
[M+K]+ 391.29730 196.1
[M+H-H2O]+ 335.33140 192.4
[M+HCOO]- 397.33234 218.1
[M+CH3COO]- 411.34799 219.8
[M+Na-2H]- 373.30881 196.8
[M]+ 352.33359 208.5
[M]- 352.33469 208.5
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