CID 61253

Octyl gallate

Structural Information

Molecular Formula
C15H22O5
SMILES
CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
InChIKey
NRPKURNSADTHLJ-UHFFFAOYSA-N
Compound name
octyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

153
References

11439
Patents

282.14673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 165.9
[M+Na]+ 305.13595 171.9
[M-H]- 281.13945 165.3
[M+NH4]+ 300.18055 180.2
[M+K]+ 321.10989 168.7
[M+H-H2O]+ 265.14399 159.7
[M+HCOO]- 327.14493 184.2
[M+CH3COO]- 341.16058 195.1
[M+Na-2H]- 303.12140 166.2
[M]+ 282.14618 169.3
[M]- 282.14728 169.3
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