CID 21116374

Methyl (2s)-2-amino-3-(3,4-dimethoxyphenyl)butanoate

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(C1=CC(=C(C=C1)OC)OC)[C@@H](C(=O)OC)N
InChI
InChI=1S/C13H19NO4/c1-8(12(14)13(15)18-4)9-5-6-10(16-2)11(7-9)17-3/h5-8,12H,14H2,1-4H3/t8?,12-/m0/s1
InChIKey
GVFHYRBEKBBJQE-MYIOLCAUSA-N
Compound name
methyl (2S)-2-amino-3-(3,4-dimethoxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.13141 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 158.2
[M+Na]+ 276.120628 164.2
[M-H]- 252.124134 161.4
[M+NH4]+ 271.165233 174.8
[M+K]+ 292.094568 164.1
[M+H-H2O]+ 236.128670 151.5
[M+HCOO]- 298.129611 179.9
[M+CH3COO]- 312.145261 199.3
[M+Na-2H]- 274.106076 158.4
[M]+ 253.13086142 161.6
[M]- 253.13195858 161.6
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.