CID 61575

Pentaerythritol distearate

Structural Information

Molecular Formula
C41H80O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-38H2,1-2H3
InChIKey
FSEJJKIPRNUIFL-UHFFFAOYSA-N
Compound name
[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5328
Patents

668.5955 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.60278 270.3
[M+Na]+ 691.58472 271.6
[M-H]- 667.58822 255.4
[M+NH4]+ 686.62932 270.5
[M+K]+ 707.55866 276.1
[M+H-H2O]+ 651.59276 266.5
[M+HCOO]- 713.59370 271.7
[M+CH3COO]- 727.60935 273.9
[M+Na-2H]- 689.57017 250.5
[M]+ 668.59495 270.1
[M]- 668.59605 270.1
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