CID 104420

Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

Structural Information

Molecular Formula
C27H54O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C27H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h28-30H,2-25H2,1H3
InChIKey
ZKIVRAADAKTRIO-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

603
Patents

458.39713 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.40441 221.7
[M+Na]+ 481.38635 223.9
[M-H]- 457.38985 208.8
[M+NH4]+ 476.43095 217.3
[M+K]+ 497.36029 222.7
[M+H-H2O]+ 441.39439 218.7
[M+HCOO]- 503.39533 228.4
[M+CH3COO]- 517.41098 231.3
[M+Na-2H]- 479.37180 206.5
[M]+ 458.39658 220.6
[M]- 458.39768 220.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe