CID 3034483

Glyceryl diisostearate

Structural Information

Molecular Formula
C39H76O5
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-38(41)43-34-37(33-40)44-39(42)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3
InChIKey
CMPDPBDUZTUXAD-UHFFFAOYSA-N
Compound name
[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

3294
Patents

624.5693 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.576576 265.4
[M+Na]+ 647.558518 270.5
[M-H]- 623.562024 253.2
[M+NH4]+ 642.603123 270.5
[M+K]+ 663.532458 274.3
[M+H-H2O]+ 607.566560 266.4
[M+HCOO]- 669.567501 261.3
[M+CH3COO]- 683.583151 270.7
[M+Na-2H]- 645.543966 249.1
[M]+ 624.56875142 265.2
[M]- 624.56984858 265.2
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