CID 4247256

(r,s)-n-acetyl-(3,4-dimethoxyphenyl)-alanine, monohydrate

Structural Information

Molecular Formula
C13H17NO5
SMILES
CC(=O)NC(CC1=CC(=C(C=C1)OC)OC)C(=O)O
InChI
InChI=1S/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
CDJLVVKXGZXTPW-UHFFFAOYSA-N
Compound name
2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

267.1107 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11798 159.1
[M+Na]+ 290.09992 164.8
[M-H]- 266.10342 161.4
[M+NH4]+ 285.14452 174.5
[M+K]+ 306.07386 164.3
[M+H-H2O]+ 250.10796 152.4
[M+HCOO]- 312.10890 180.4
[M+CH3COO]- 326.12455 198.8
[M+Na-2H]- 288.08537 160.1
[M]+ 267.11015 162.4
[M]- 267.11125 162.4
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