CID 5240609

64263-83-8

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)(C)OC(=O)N(C)C(CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,18)
InChIKey
AJGJINVEYVTDNH-UHFFFAOYSA-N
Compound name
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

279.14706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 165.4
[M+Na]+ 302.13628 169.3
[M-H]- 278.13978 168.5
[M+NH4]+ 297.18088 180.8
[M+K]+ 318.11022 169.6
[M+H-H2O]+ 262.14432 158.9
[M+HCOO]- 324.14526 184.8
[M+CH3COO]- 338.16091 202.5
[M+Na-2H]- 300.12173 166.9
[M]+ 279.14651 167.9
[M]- 279.14761 167.9
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

patents stripe