CID 14291858

454712-97-1

Structural Information

Molecular Formula
C16H24N2O4
SMILES
CC(C)(C)OC(=O)NC(CN(C)CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-13(14(19)20)11-18(4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKey
XSBJXBRTDHVKJD-UHFFFAOYSA-N
Compound name
3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

308.1736 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.180876 174.3
[M+Na]+ 331.162818 176.8
[M-H]- 307.166324 177.1
[M+NH4]+ 326.207423 188.0
[M+K]+ 347.136758 176.9
[M+H-H2O]+ 291.170860 167.0
[M+HCOO]- 353.171801 194.3
[M+CH3COO]- 367.187451 210.7
[M+Na-2H]- 329.148266 175.6
[M]+ 308.17305142 176.3
[M]- 308.17414858 176.3
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