CID 2761675

(3s)-3-{[(tert-butoxy)carbonyl]amino}-4-(3-cyanophenyl)butanoic acid

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)C#N)CC(=O)O
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-5-4-6-12(7-11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKey
CYGNMSRSGBBZOE-ZDUSSCGKSA-N
Compound name
(3S)-4-(3-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1423 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 177.1
[M+Na]+ 327.13152 183.2
[M-H]- 303.13502 178.5
[M+NH4]+ 322.17612 189.4
[M+K]+ 343.10546 181.3
[M+H-H2O]+ 287.13956 164.0
[M+HCOO]- 349.14050 192.3
[M+CH3COO]- 363.15615 214.5
[M+Na-2H]- 325.11697 177.3
[M]+ 304.14175 173.4
[M]- 304.14285 173.4
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

No patent data available for this compound.