CID 21777880

2,3-dihydroxypropyl heptacosanoate

Structural Information

Molecular Formula
C30H60O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C30H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(33)34-28-29(32)27-31/h29,31-32H,2-28H2,1H3
InChIKey
UBPHNKCXZWAOFK-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl heptacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

484.44916 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.456436 235.5
[M+Na]+ 507.438378 239.4
[M-H]- 483.441884 220.2
[M+NH4]+ 502.482983 232.6
[M+K]+ 523.412318 238.6
[M+H-H2O]+ 467.446420 234.3
[M+HCOO]- 529.447361 239.3
[M+CH3COO]- 543.463011 240.7
[M+Na-2H]- 505.423826 220.1
[M]+ 484.44861142 234.0
[M]- 484.44970858 234.0
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