CID 6436863

Propylene glycol dioleate

Structural Information

Molecular Formula
C39H72O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19-
InChIKey
UMHYVXGZRGOICM-AUYXYSRISA-N
Compound name
2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5994
Patents

604.5431 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.55038 260.9
[M+Na]+ 627.53232 267.6
[M-H]- 603.53582 246.9
[M+NH4]+ 622.57692 264.9
[M+K]+ 643.50626 269.5
[M+H-H2O]+ 587.54036 261.8
[M+HCOO]- 649.54130 264.9
[M+CH3COO]- 663.55695 267.6
[M+Na-2H]- 625.51777 245.4
[M]+ 604.54255 261.1
[M]- 604.54365 261.1
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