CID 59350212

Einecs 278-954-4

Structural Information

Molecular Formula
C39H76O7
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O)O
InChI
InChI=1S/C39H76O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h35-37,40-42H,3-34H2,1-2H3
InChIKey
YVGVUWZNLUMLFY-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(12-hydroxyoctadecanoyloxy)propyl] 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

656.5591 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.56638 269.2
[M+Na]+ 679.54832 271.0
[M-H]- 655.55182 257.2
[M+NH4]+ 674.59292 271.1
[M+K]+ 695.52226 274.8
[M+H-H2O]+ 639.55636 268.0
[M+HCOO]- 701.55730 261.5
[M+CH3COO]- 715.57295 269.4
[M+Na-2H]- 677.53377 250.4
[M]+ 656.55855 266.8
[M]- 656.55965 266.8
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