CID 169492811

1,3-diheptadecenoin (10z)

Structural Information

Molecular Formula
C37H68O5
SMILES
CCCCCC/C=C\CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-35(38)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35,38H,3-12,17-34H2,1-2H3/b15-13-,16-14-
InChIKey
BDLAKBJAFJEWNJ-VMNXYWKNSA-N
Compound name
[3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropyl] (Z)-heptadec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.50665 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.513926 255.5
[M+Na]+ 615.495868 261.0
[M-H]- 591.499374 242.5
[M+NH4]+ 610.540473 258.0
[M+K]+ 631.469808 262.1
[M+H-H2O]+ 575.503910 255.6
[M+HCOO]- 637.504851 258.6
[M+CH3COO]- 651.520501 261.4
[M+Na-2H]- 613.481316 239.6
[M]+ 592.50610142 254.6
[M]- 592.50719858 254.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.