CID 1939767

(3s)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C15H21NO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
OPAAZWPTEYZZIW-LBPRGKRZSA-N
Compound name
(3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

295.14197 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.149246 168.3
[M+Na]+ 318.131188 172.8
[M-H]- 294.134694 170.3
[M+NH4]+ 313.175793 182.6
[M+K]+ 334.105128 172.4
[M+H-H2O]+ 278.139230 161.8
[M+HCOO]- 340.140171 187.4
[M+CH3COO]- 354.155821 202.6
[M+Na-2H]- 316.116636 170.0
[M]+ 295.14142142 171.4
[M]- 295.14251858 171.4
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