CID 5364508

Ethyl erucate

Structural Information

Molecular Formula
C24H46O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC
InChI
InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-
InChIKey
WFZQLUSOXHIVKL-QXMHVHEDSA-N
Compound name
ethyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

366.3498 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.35708 204.4
[M+Na]+ 389.33902 204.6
[M-H]- 365.34252 201.4
[M+NH4]+ 384.38362 217.1
[M+K]+ 405.31296 199.9
[M+H-H2O]+ 349.34706 196.6
[M+HCOO]- 411.34800 222.1
[M+CH3COO]- 425.36365 222.8
[M+Na-2H]- 387.32447 200.6
[M]+ 366.34925 213.2
[M]- 366.35035 213.2
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