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
2
Annotation Hits

0
References

2752
Patents

400.31888 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.32616 206.0
[M+Na]+ 423.30810 209.4
[M+NH4]+ 418.35270 205.3
[M+K]+ 439.28204 204.4
[M-H]- 399.31160 194.7
[M+Na-2H]- 421.29355 202.0
[M]+ 400.31833 204.2
[M]- 400.31943 204.2
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