CID 88822

9-octadecenoic acid (9z)-, oxydi-2,1-ethanediyl ester

Structural Information

Molecular Formula
C40H74O5
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCC=CCCCCCCCC
InChI
InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3
InChIKey
HJRDNARELSKHEF-UHFFFAOYSA-N
Compound name
2-(2-octadec-9-enoyloxyethoxy)ethyl octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1028
Patents

634.55365 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.560926 267.4
[M+Na]+ 657.542868 272.9
[M-H]- 633.546374 252.1
[M+NH4]+ 652.587473 270.6
[M+K]+ 673.516808 274.6
[M+H-H2O]+ 617.550910 267.8
[M+HCOO]- 679.551851 273.4
[M+CH3COO]- 693.567501 271.3
[M+Na-2H]- 655.528316 250.4
[M]+ 634.55310142 267.6
[M]- 634.55419858 267.6
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