CID 54271493

2-{[(tert-butoxy)carbonyl]amino}-2-phenylbutanoic acid

Structural Information

Molecular Formula
C15H21NO4
SMILES
CCC(C1=CC=CC=C1)(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H21NO4/c1-5-15(12(17)18,11-9-7-6-8-10-11)16-13(19)20-14(2,3)4/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18)
InChIKey
RKLKOGAAGTUGAE-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

279.14706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 165.2
[M+Na]+ 302.13628 169.6
[M-H]- 278.13978 167.1
[M+NH4]+ 297.18088 180.1
[M+K]+ 318.11022 168.4
[M+H-H2O]+ 262.14432 159.3
[M+HCOO]- 324.14526 183.5
[M+CH3COO]- 338.16091 198.7
[M+Na-2H]- 300.12173 169.7
[M]+ 279.14651 166.5
[M]- 279.14761 166.5
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