CID 2761607

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

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC1=CC=C(C=C1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
KAHQBNUMNOJEPZ-ZDUSSCGKSA-N
Compound name
(3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

293.16272 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.169996 170.3
[M+Na]+ 316.151938 174.5
[M-H]- 292.155444 172.1
[M+NH4]+ 311.196543 184.8
[M+K]+ 332.125878 173.2
[M+H-H2O]+ 276.159980 163.9
[M+HCOO]- 338.160921 188.8
[M+CH3COO]- 352.176571 203.4
[M+Na-2H]- 314.137386 171.3
[M]+ 293.16217142 172.3
[M]- 293.16326858 172.3
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