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]+ 254.13869 157.5
[M+Na]+ 276.12063 164.4
[M-H]- 252.12413 160.9
[M+NH4]+ 271.16523 174.4
[M+K]+ 292.09457 163.8
[M+H-H2O]+ 236.12867 151.2
[M+HCOO]- 298.12961 179.6
[M+CH3COO]- 312.14526 197.9
[M+Na-2H]- 274.10608 161.1
[M]+ 253.13086 161.7
[M]- 253.13196 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.