CID 150911

1,3-dioctanoyl glycerol

Structural Information

Molecular Formula
C19H36O5
SMILES
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O
InChI
InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-15-17(20)16-24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
InChIKey
DMBAVJVECSKEPF-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-octanoyloxypropyl) octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

267
Patents

344.2563 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.26358 191.6
[M+Na]+ 367.24552 192.8
[M-H]- 343.24902 188.2
[M+NH4]+ 362.29012 204.1
[M+K]+ 383.21946 191.1
[M+H-H2O]+ 327.25356 184.5
[M+HCOO]- 389.25450 208.2
[M+CH3COO]- 403.27015 212.6
[M+Na-2H]- 365.23097 187.7
[M]+ 344.25575 199.6
[M]- 344.25685 199.6
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