CID 2760953

289889-03-8

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)(C)OC(=O)N(CCC(=O)O)CC1=CC=CC=C1
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
InChIKey
BYHPOBHBBHWAIW-UHFFFAOYSA-N
Compound name
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

279.14706 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 166.0
[M+Na]+ 302.13628 170.2
[M-H]- 278.13978 169.1
[M+NH4]+ 297.18088 181.5
[M+K]+ 318.11022 169.8
[M+H-H2O]+ 262.14432 159.3
[M+HCOO]- 324.14526 186.4
[M+CH3COO]- 338.16091 201.6
[M+Na-2H]- 300.12173 168.6
[M]+ 279.14651 169.1
[M]- 279.14761 169.1
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