CID 145915472

2402789-80-2

Structural Information

Molecular Formula
C18H28N2O4
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC(=CC=C1)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H28N2O4/c1-17(2,3)23-15(21)14(20-16(22)24-18(4,5)6)11-12-8-7-9-13(19)10-12/h7-10,14H,11,19H2,1-6H3,(H,20,22)/t14-/m0/s1
InChIKey
YRGNYIZXPGLSEP-AWEZNQCLSA-N
Compound name
tert-butyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

336.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.212176 182.2
[M+Na]+ 359.194118 185.6
[M-H]- 335.197624 184.8
[M+NH4]+ 354.238723 195.2
[M+K]+ 375.168058 185.2
[M+H-H2O]+ 319.202160 175.5
[M+HCOO]- 381.203101 200.4
[M+CH3COO]- 395.218751 215.6
[M+Na-2H]- 357.179566 183.2
[M]+ 336.20435142 184.3
[M]- 336.20544858 184.3
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