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]+ 326.159806 174.6
[M+Na]+ 348.141748 179.4
[M-H]- 324.145254 176.7
[M+NH4]+ 343.186353 187.8
[M+K]+ 364.115688 179.5
[M+H-H2O]+ 308.149790 168.0
[M+HCOO]- 370.150731 193.5
[M+CH3COO]- 384.166381 209.1
[M+Na-2H]- 346.127196 175.3
[M]+ 325.15198142 179.9
[M]- 325.15307858 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