CID 473591

Stearyl gallate

Structural Information

Molecular Formula
C25H42O5
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-25(29)21-19-22(26)24(28)23(27)20-21/h19-20,26-28H,2-18H2,1H3
InChIKey
BRNPAEUKZMBRLQ-UHFFFAOYSA-N
Compound name
octadecyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2486
Patents

422.30322 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.31050 210.4
[M+Na]+ 445.29244 211.9
[M-H]- 421.29594 207.7
[M+NH4]+ 440.33704 218.8
[M+K]+ 461.26638 206.5
[M+H-H2O]+ 405.30048 202.1
[M+HCOO]- 467.30142 225.1
[M+CH3COO]- 481.31707 224.6
[M+Na-2H]- 443.27789 205.5
[M]+ 422.30267 217.3
[M]- 422.30377 217.3
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