CID 6436529

1,6-hexanediyl dioleate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

125
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

literature stripe

Patent stripe

patents stripe