CID 3023943

94199-95-8

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₆S

SMILES

CC(C(C(=O)N)NC(=O)OCC1=CC=CC=C1)OS(=O)(=O)C

InChI

InChI=1S/C13H18N2O6S/c1-9(21-22(2,18)19)11(12(14)16)15-13(17)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,14,16)(H,15,17)

InChIKey

FKFRPOGPNHJBGP-UHFFFAOYSA-N

Compound name

[4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 330.08856 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.095836	172.8
[M+Na]+	353.077778	175.9
[M-H]-	329.081284	175.0
[M+NH4]+	348.122383	185.1
[M+K]+	369.051718	175.1
[M+H-H2O]+	313.085820	165.2
[M+HCOO]-	375.086761	188.2
[M+CH3COO]-	389.102411	208.4
[M+Na-2H]-	351.063226	172.9
[M]+	330.08801142	176.1
[M]-	330.08910858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe