PubChemLite - L-163017 (C36H39N5O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=C(C(=CN=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCC(C)C)NC(=O)C5=CC=CC=C5)C

InChI

InChI=1S/C36H39N5O5S/c1-5-11-32-39-33-25(4)30(38-35(42)28-12-7-6-8-13-28)22-37-34(33)41(32)23-26-16-18-27(19-17-26)29-14-9-10-15-31(29)47(44,45)40-36(43)46-21-20-24(2)3/h6-10,12-19,22,24H,5,11,20-21,23H2,1-4H3,(H,38,42)(H,40,43)

InChIKey

WGFOETKPMPCUOG-UHFFFAOYSA-N

Compound name

3-methylbutyl N-[2-[4-[(6-benzamido-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate

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]+	654.27448	255.5
[M+Na]+	676.25642	267.8
[M+NH4]+	671.30102	257.9
[M+K]+	692.23036	261.2
[M-H]-	652.25992	261.2
[M+Na-2H]-	674.24187	263.5
[M]+	653.26665	259.2
[M]-	653.26775	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.27448

255.5

[M+Na]+

676.25642

267.8

[M+NH4]+

671.30102

257.9

[M+K]+

692.23036

261.2

[M-H]-

652.25992

261.2

[M+Na-2H]-

674.24187

263.5

[M]+

653.26665

259.2

[M]-

653.26775

259.2

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

L-163017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe