CID 6436366

Pentaerythritol monooleate

Structural Information

Molecular Formula
C23H44O5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h9-10,24-26H,2-8,11-21H2,1H3/b10-9-
InChIKey
QQVGEJLUEOSDBB-KTKRTIGZSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3767
Patents

400.31888 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.326156 208.3
[M+Na]+ 423.308098 207.7
[M-H]- 399.311604 201.4
[M+NH4]+ 418.352703 200.8
[M+K]+ 439.282038 202.8
[M+H-H2O]+ 383.316140 201.4
[M+HCOO]- 445.317081 213.9
[M+CH3COO]- 459.332731 218.3
[M+Na-2H]- 421.293546 204.9
[M]+ 400.31833142 214.8
[M]- 400.31942858 214.8
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