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

96
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

literature stripe

Patent stripe

patents stripe