CID 7020841

N-(tert-butoxycarbonyl)-4-cyano-l-phenylalanine

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C#N)C(=O)O
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
RMBLTLXJGNILPG-LBPRGKRZSA-N
Compound name
(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

254
Patents

290.12665 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 173.2
[M+Na]+ 313.11587 179.7
[M-H]- 289.11937 174.7
[M+NH4]+ 308.16047 185.9
[M+K]+ 329.08981 178.0
[M+H-H2O]+ 273.12391 160.2
[M+HCOO]- 335.12485 188.7
[M+CH3COO]- 349.14050 211.8
[M+Na-2H]- 311.10132 173.8
[M]+ 290.12610 169.1
[M]- 290.12720 169.1
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

No patent data available for this compound.