CID 154573540

Fa(21:1)

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCOC(=O)CCCCCCCCCC/C=C\CCC
InChI
InChI=1S/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(22)23-20-18-6-4-2/h7-8H,3-6,9-20H2,1-2H3/b8-7-
InChIKey
IGGCZPGKDZKTPZ-FPLPWBNLSA-N
Compound name
pentyl (Z)-hexadec-12-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.30283 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 191.1
[M+Na]+ 347.29205 192.6
[M-H]- 323.29555 188.7
[M+NH4]+ 342.33665 205.6
[M+K]+ 363.26599 188.6
[M+H-H2O]+ 307.30009 183.9
[M+HCOO]- 369.30103 209.9
[M+CH3COO]- 383.31668 213.9
[M+Na-2H]- 345.27750 188.9
[M]+ 324.30228 198.8
[M]- 324.30338 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.