Chembl3988903 (C18H26N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C=O)O)NC(=O)OC

InChI

InChI=1S/C18H26N2O5/c1-18(2,3)15(20-17(24)25-4)16(23)19-13(14(22)11-21)10-12-8-6-5-7-9-12/h5-9,11,13-15,22H,10H2,1-4H3,(H,19,23)(H,20,24)/t13-,14-,15+/m0/s1

InChIKey

DFSGZTKGZSLNEC-SOUVJXGZSA-N

Compound name

methyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Related CIDs

2D Structure

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]+	351.191446	184.6
[M+Na]+	373.173388	185.7
[M-H]-	349.176894	185.7
[M+NH4]+	368.217993	195.7
[M+K]+	389.147328	185.4
[M+H-H2O]+	333.181430	177.2
[M+HCOO]-	395.182371	201.9
[M+CH3COO]-	409.198021	215.9
[M+Na-2H]-	371.158836	183.4
[M]+	350.18362142	185.4
[M]-	350.18471858	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.191446

184.6

[M+Na]+

373.173388

185.7

[M-H]-

349.176894

185.7

[M+NH4]+

368.217993

195.7

[M+K]+

389.147328

185.4

[M+H-H2O]+

333.181430

177.2

[M+HCOO]-

395.182371

201.9

[M+CH3COO]-

409.198021

215.9

[M+Na-2H]-

371.158836

183.4

[M]+

350.18362142

185.4

[M]-

350.18471858

185.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3988903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe