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

963
Patents

634.55365 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.56093 267.4
[M+Na]+ 657.54287 272.9
[M-H]- 633.54637 252.1
[M+NH4]+ 652.58747 270.6
[M+K]+ 673.51681 274.6
[M+H-H2O]+ 617.55091 267.8
[M+HCOO]- 679.55185 273.4
[M+CH3COO]- 693.56750 271.3
[M+Na-2H]- 655.52832 250.4
[M]+ 634.55310 267.6
[M]- 634.55420 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