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

9
Patents

295.14197 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 168.3
[M+Na]+ 318.13119 172.8
[M-H]- 294.13469 170.3
[M+NH4]+ 313.17579 182.6
[M+K]+ 334.10513 172.4
[M+H-H2O]+ 278.13923 161.8
[M+HCOO]- 340.14017 187.4
[M+CH3COO]- 354.15582 202.6
[M+Na-2H]- 316.11664 170.0
[M]+ 295.14142 171.4
[M]- 295.14252 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