CID 4168728

1,3-dipentadecanoin

Structural Information

Molecular Formula
C33H64O5
SMILES
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)O
InChI
InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-31(34)30-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3
InChIKey
HZEBMMLXOCVJNI-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-pentadecanoyloxypropyl) pentadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

540.4754 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.48268 249.5
[M+Na]+ 563.46462 250.1
[M+NH4]+ 558.50922 250.3
[M+K]+ 579.43856 249.3
[M-H]- 539.46812 235.6
[M+Na-2H]- 561.45007 249.1
[M]+ 540.47485 245.7
[M]- 540.47595 245.7
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