CID 60973

Pentaerythritol monostearate

Structural Information

Molecular Formula
C23H46O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C23H46O5/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/h24-26H,2-21H2,1H3
InChIKey
TXQVDVNAKHFQPP-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6852
Patents

402.33453 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.34181 206.7
[M+Na]+ 425.32375 210.1
[M+NH4]+ 420.36835 208.0
[M+K]+ 441.29769 206.6
[M-H]- 401.32725 196.6
[M+Na-2H]- 423.30920 202.8
[M]+ 402.33398 205.0
[M]- 402.33508 205.0
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