CID 57504839

Schembl6004349

Structural Information

Molecular Formula
C36H64O3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20H,3-10,12,14-16,21-34H2,1-2H3/b13-11-,19-17-,20-18-
InChIKey
KKGQWCSLTDZZSH-LTEAFHAISA-N
Compound name
[(9Z,12Z)-octadeca-9,12-dienoyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

544.48553 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.49281 246.7
[M+Na]+ 567.47475 254.6
[M-H]- 543.47825 232.5
[M+NH4]+ 562.51935 248.8
[M+K]+ 583.44869 254.4
[M+H-H2O]+ 527.48279 247.3
[M+HCOO]- 589.48373 255.1
[M+CH3COO]- 603.49938 255.7
[M+Na-2H]- 565.46020 232.8
[M]+ 544.48498 246.8
[M]- 544.48608 246.8
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

patents stripe