CID 22336961

2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C16H23NO6
SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)OC)OC)C(=O)O
InChI
InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)8-10-6-7-12(21-4)13(9-10)22-5/h6-7,9,11H,8H2,1-5H3,(H,17,20)(H,18,19)
InChIKey
ADWMFTMMXMHMHB-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

325.15253 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15981 174.6
[M+Na]+ 348.14175 179.4
[M-H]- 324.14525 176.7
[M+NH4]+ 343.18635 187.8
[M+K]+ 364.11569 179.5
[M+H-H2O]+ 308.14979 168.0
[M+HCOO]- 370.15073 193.5
[M+CH3COO]- 384.16638 209.1
[M+Na-2H]- 346.12720 175.3
[M]+ 325.15198 179.9
[M]- 325.15308 179.9
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