CID 166098079

Nonadecyl (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C37H70O2
SMILES
CCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C37H70O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-39-37(38)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21H,3-11,13,15-17,19-20,22-36H2,1-2H3/b14-12-,21-18-
InChIKey
JWIDJWCGTWNHCC-ZARCXLEVSA-N
Compound name
nonadecyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.5376 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.54488 253.0
[M+Na]+ 569.52682 259.4
[M-H]- 545.53032 234.5
[M+NH4]+ 564.57142 252.0
[M+K]+ 585.50076 260.1
[M+H-H2O]+ 529.53486 252.5
[M+HCOO]- 591.53580 261.5
[M+CH3COO]- 605.55145 258.8
[M+Na-2H]- 567.51227 237.2
[M]+ 546.53705 253.3
[M]- 546.53815 253.3
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.