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	258.6
[M+Na]+	676.25642	261.9
[M-H]-	652.25992	268.1
[M+NH4]+	671.30102	256.6
[M+K]+	692.23036	255.8
[M+H-H2O]+	636.26446	246.2
[M+HCOO]-	698.26540	269.5
[M+CH3COO]-	712.28105	272.3
[M+Na-2H]-	674.24187	257.0
[M]+	653.26665	266.4
[M]-	653.26775	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.27448

258.6

[M+Na]+

676.25642

261.9

[M-H]-

652.25992

268.1

[M+NH4]+

671.30102

256.6

[M+K]+

692.23036

255.8

[M+H-H2O]+

636.26446

246.2

[M+HCOO]-

698.26540

269.5

[M+CH3COO]-

712.28105

272.3

[M+Na-2H]-

674.24187

257.0

[M]+

653.26665

266.4

[M]-

653.26775

266.4

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