CID 14122961

Cis-13-eicosenoic acid methyl ester

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCC/C=C\CCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-9H,3-7,10-20H2,1-2H3/b9-8-
InChIKey
XQXARCJTXXEQEX-HJWRWDBZSA-N
Compound name
methyl (Z)-icos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

324.30283 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.310106 191.1
[M+Na]+ 347.292048 192.6
[M-H]- 323.295554 188.7
[M+NH4]+ 342.336653 205.6
[M+K]+ 363.265988 188.6
[M+H-H2O]+ 307.300090 183.9
[M+HCOO]- 369.301031 209.9
[M+CH3COO]- 383.316681 213.9
[M+Na-2H]- 345.277496 188.9
[M]+ 324.30228142 198.8
[M]- 324.30337858 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.