CID 2761754

(3r)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC1=CC=C(C=C1)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey
MBWMIEZHOLGJBM-GFCCVEGCSA-N
Compound name
(3R)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

279.14706 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 165.7
[M+Na]+ 302.13628 170.3
[M-H]- 278.13978 167.7
[M+NH4]+ 297.18088 180.7
[M+K]+ 318.11022 169.2
[M+H-H2O]+ 262.14432 159.5
[M+HCOO]- 324.14526 184.5
[M+CH3COO]- 338.16091 200.4
[M+Na-2H]- 300.12173 167.1
[M]+ 279.14651 167.3
[M]- 279.14761 167.3
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