Schembl1650036 (C23H25NO6S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@](C)(CC2=CC3=C(C=C2)OCO3)SC(=O)C

InChI

InChI=1S/C23H25NO6S/c1-15(21(26)28-13-17-7-5-4-6-8-17)24-22(27)23(3,31-16(2)25)12-18-9-10-19-20(11-18)30-14-29-19/h4-11,15H,12-14H2,1-3H3,(H,24,27)/t15-,23-/m0/s1

InChIKey

HJUXZNGHXWIRNF-WNSKOXEYSA-N

Compound name

benzyl (2S)-2-[[(2S)-2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]propanoate

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]+	444.147536	207.7
[M+Na]+	466.129478	210.2
[M-H]-	442.132984	215.5
[M+NH4]+	461.174083	216.4
[M+K]+	482.103418	210.4
[M+H-H2O]+	426.137520	200.8
[M+HCOO]-	488.138461	218.8
[M+CH3COO]-	502.154111	228.9
[M+Na-2H]-	464.114926	207.5
[M]+	443.13971142	214.6
[M]-	443.14080858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.147536

207.7

[M+Na]+

466.129478

210.2

[M-H]-

442.132984

215.5

[M+NH4]+

461.174083

216.4

[M+K]+

482.103418

210.4

[M+H-H2O]+

426.137520

200.8

[M+HCOO]-

488.138461

218.8

[M+CH3COO]-

502.154111

228.9

[M+Na-2H]-

464.114926

207.5

[M]+

443.13971142

214.6

[M]-

443.14080858

214.6

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

Schembl1650036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe