CID 6441623

Einecs 255-034-0

Structural Information

Molecular Formula
C42H78O4
SMILES
CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18+
InChIKey
QZULIRBSQUIUTA-YAFCTCPESA-N
Compound name
1-O-[(Z)-octadec-9-enyl] 6-O-[(E)-octadec-9-enyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.59 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.59728 271.5
[M+Na]+ 669.57922 277.2
[M-H]- 645.58272 254.9
[M+NH4]+ 664.62382 273.9
[M+K]+ 685.55316 279.8
[M+H-H2O]+ 629.58726 271.5
[M+HCOO]- 691.58820 276.8
[M+CH3COO]- 705.60385 275.2
[M+Na-2H]- 667.56467 254.1
[M]+ 646.58945 271.5
[M]- 646.59055 271.5
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.