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

256
Patents

290.12665 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.133926 173.2
[M+Na]+ 313.115868 179.7
[M-H]- 289.119374 174.7
[M+NH4]+ 308.160473 185.9
[M+K]+ 329.089808 178.0
[M+H-H2O]+ 273.123910 160.2
[M+HCOO]- 335.124851 188.7
[M+CH3COO]- 349.140501 211.8
[M+Na-2H]- 311.101316 173.8
[M]+ 290.12610142 169.1
[M]- 290.12719858 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

literature stripe

Patent stripe

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