CID 20833825

Einecs 305-309-7

Structural Information

Molecular Formula
C38H70O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C38H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h11-12,14-15,32,34-36H,7-10,13,16-31,33H2,1-6H3/b12-11-,15-14-,37-32+
InChIKey
AZVBWBSWMFXNTB-KCHHVMBCSA-N
Compound name
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.5376 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.54488 251.0
[M+Na]+ 581.52682 260.0
[M-H]- 557.53032 239.3
[M+NH4]+ 576.57142 256.8
[M+K]+ 597.50076 262.7
[M+H-H2O]+ 541.53486 252.9
[M+HCOO]- 603.53580 250.7
[M+CH3COO]- 617.55145 262.9
[M+Na-2H]- 579.51227 238.1
[M]+ 558.53705 251.4
[M]- 558.53815 251.4
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.