Chembl4525724 (C27H26N6O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=NC=CC(=C2C=C1C(=O)N)NC(CSC3=C4C=C(C(=CC4=NC=C3)OC)C(=O)N)C(=O)NCC(=O)O

InChI

InChI=1S/C27H26N6O7S/c1-39-21-9-18-13(7-15(21)25(28)36)17(3-5-30-18)33-20(27(38)32-11-24(34)35)12-41-23-4-6-31-19-10-22(40-2)16(26(29)37)8-14(19)23/h3-10,20H,11-12H2,1-2H3,(H2,28,36)(H2,29,37)(H,30,33)(H,32,38)(H,34,35)

InChIKey

JWTSJOGOCJSPED-UHFFFAOYSA-N

Compound name

2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-(6-carbamoyl-7-methoxyquinolin-4-yl)sulfanylpropanoyl]amino]acetic acid

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]+	579.165676	227.6
[M+Na]+	601.147618	229.6
[M-H]-	577.151124	230.4
[M+NH4]+	596.192223	227.3
[M+K]+	617.121558	227.4
[M+H-H2O]+	561.155660	217.0
[M+HCOO]-	623.156601	238.2
[M+CH3COO]-	637.172251	266.7
[M+Na-2H]-	599.133066	229.3
[M]+	578.15785142	233.0
[M]-	578.15894858	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.165676

227.6

[M+Na]+

601.147618

229.6

[M-H]-

577.151124

230.4

[M+NH4]+

596.192223

227.3

[M+K]+

617.121558

227.4

[M+H-H2O]+

561.155660

217.0

[M+HCOO]-

623.156601

238.2

[M+CH3COO]-

637.172251

266.7

[M+Na-2H]-

599.133066

229.3

[M]+

578.15785142

233.0

[M]-

578.15894858

233.0

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

Chembl4525724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe