CID 4368133

3-(3-benzyloxy-4,5-dimethoxy-phenyl)-propionic acid

Structural Information

Molecular Formula
C18H20O5
SMILES
COC1=C(C(=CC(=C1)CCC(=O)O)OCC2=CC=CC=C2)OC
InChI
InChI=1S/C18H20O5/c1-21-15-10-14(8-9-17(19)20)11-16(18(15)22-2)23-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,20)
InChIKey
LPBCEPCPEBQEIW-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

316.13107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13835 172.6
[M+Na]+ 339.12029 179.2
[M-H]- 315.12379 178.0
[M+NH4]+ 334.16489 186.3
[M+K]+ 355.09423 176.7
[M+H-H2O]+ 299.12833 164.3
[M+HCOO]- 361.12927 194.3
[M+CH3COO]- 375.14492 205.3
[M+Na-2H]- 337.10574 174.8
[M]+ 316.13052 178.2
[M]- 316.13162 178.2
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