PubChemLite - Cx-5461 (C27H27N7O2S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)C

InChI

InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)

InChIKey

XGPBJCHFROADCK-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

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]+	514.20198	228.1
[M+Na]+	536.18392	238.4
[M-H]-	512.18742	235.1
[M+NH4]+	531.22852	231.5
[M+K]+	552.15786	233.4
[M+H-H2O]+	496.19196	215.4
[M+HCOO]-	558.19290	235.9
[M+CH3COO]-	572.20855	233.8
[M+Na-2H]-	534.16937	228.6
[M]+	513.19415	229.6
[M]-	513.19525	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20198

228.1

[M+Na]+

536.18392

238.4

[M-H]-

512.18742

235.1

[M+NH4]+

531.22852

231.5

[M+K]+

552.15786

233.4

[M+H-H2O]+

496.19196

215.4

[M+HCOO]-

558.19290

235.9

[M+CH3COO]-

572.20855

233.8

[M+Na-2H]-

534.16937

228.6

[M]+

513.19415

229.6

[M]-

513.19525

229.6

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

Cx-5461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe