CID 88218

Dtxsid00941484

Structural Information

Molecular Formula
C13H19NO4
SMILES
C[C@](CC1=CC(=C(C=C1)OC)OC)(C(=O)OC)N
InChI
InChI=1S/C13H19NO4/c1-13(14,12(15)18-4)8-9-5-6-10(16-2)11(7-9)17-3/h5-7H,8,14H2,1-4H3/t13-/m0/s1
InChIKey
PICGBRAYRQJNGT-ZDUSSCGKSA-N
Compound name
methyl (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.13141 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 157.5
[M+Na]+ 276.120628 164.4
[M-H]- 252.124134 160.9
[M+NH4]+ 271.165233 174.4
[M+K]+ 292.094568 163.8
[M+H-H2O]+ 236.128670 151.2
[M+HCOO]- 298.129611 179.6
[M+CH3COO]- 312.145261 197.9
[M+Na-2H]- 274.106076 161.1
[M]+ 253.13086142 161.7
[M]- 253.13195858 161.7
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.