CID 34174841

28861-00-9

Structural Information

Molecular Formula
C13H18N2O5
SMILES
C[C@](CC1=CC(=C(C=C1)OC)OC)(C(=O)O)NC(=O)N
InChI
InChI=1S/C13H18N2O5/c1-13(11(16)17,15-12(14)18)7-8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,16,17)(H3,14,15,18)/t13-/m0/s1
InChIKey
ZAWWRCDFZPMIQT-ZDUSSCGKSA-N
Compound name
(2S)-2-(carbamoylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

282.12158 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12886 163.4
[M+Na]+ 305.11080 170.5
[M+NH4]+ 300.15540 167.4
[M+K]+ 321.08474 168.7
[M-H]- 281.11430 162.3
[M+Na-2H]- 303.09625 165.6
[M]+ 282.12103 163.5
[M]- 282.12213 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe