CID 5275540

Undecyl gallate

Structural Information

Molecular Formula
C18H28O5
SMILES
CCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C18H28O5/c1-2-3-4-5-6-7-8-9-10-11-23-18(22)14-12-15(19)17(21)16(20)13-14/h12-13,19-21H,2-11H2,1H3
InChIKey
WODIFPGOPHHDSJ-UHFFFAOYSA-N
Compound name
undecyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

76
Patents

324.19366 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20094 179.5
[M+Na]+ 347.18288 184.1
[M-H]- 323.18638 178.2
[M+NH4]+ 342.22748 192.0
[M+K]+ 363.15682 180.3
[M+H-H2O]+ 307.19092 172.6
[M+HCOO]- 369.19186 196.7
[M+CH3COO]- 383.20751 204.0
[M+Na-2H]- 345.16833 178.2
[M]+ 324.19311 184.0
[M]- 324.19421 184.0
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

No patent data available for this compound.