CID 6437096

Thiodiglycol dioleate

Structural Information

Molecular Formula
C40H74O4S
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OCCSCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C40H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)43-35-37-45-38-36-44-40(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/b19-17+,20-18+
InChIKey
ZULIEXNFTXZXEI-XPWSMXQVSA-N
Compound name
2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

650.53076 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.53804 279.6
[M+Na]+ 673.51998 283.4
[M-H]- 649.52348 260.0
[M+NH4]+ 668.56458 280.8
[M+K]+ 689.49392 286.4
[M+H-H2O]+ 633.52802 279.0
[M+HCOO]- 695.52896 283.8
[M+CH3COO]- 709.54461 272.6
[M+Na-2H]- 671.50543 260.5
[M]+ 650.53021 280.6
[M]- 650.53131 280.6
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