PubChemLite - Schembl19984791 (C22H25N5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2=NN=C(O2)[C@H](CCC(=O)NCC3=CN=CC=C3)NS(=O)(=O)C4CC4

InChI

InChI=1S/C22H25N5O5S/c1-31-19-7-3-2-6-17(19)21-25-26-22(32-21)18(27-33(29,30)16-8-9-16)10-11-20(28)24-14-15-5-4-12-23-13-15/h2-7,12-13,16,18,27H,8-11,14H2,1H3,(H,24,28)/t18-/m0/s1

InChIKey

JHNLLRMWPHPFLP-SFHVURJKSA-N

Compound name

(4S)-4-(cyclopropylsulfonylamino)-4-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)butanamide

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]+	472.16493	206.2
[M+Na]+	494.14687	212.1
[M-H]-	470.15037	215.8
[M+NH4]+	489.19147	205.5
[M+K]+	510.12081	207.2
[M+H-H2O]+	454.15491	196.8
[M+HCOO]-	516.15585	221.3
[M+CH3COO]-	530.17150	235.1
[M+Na-2H]-	492.13232	208.3
[M]+	471.15710	213.6
[M]-	471.15820	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16493

206.2

[M+Na]+

494.14687

212.1

[M-H]-

470.15037

215.8

[M+NH4]+

489.19147

205.5

[M+K]+

510.12081

207.2

[M+H-H2O]+

454.15491

196.8

[M+HCOO]-

516.15585

221.3

[M+CH3COO]-

530.17150

235.1

[M+Na-2H]-

492.13232

208.3

[M]+

471.15710

213.6

[M]-

471.15820

213.6

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

Schembl19984791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe