PubChemLite - Schembl7398506 (C28H34N6O7S2)

Structural Information

Molecular Formula

SMILES

CCC(CCNS(=O)(=O)C1=CN(C=N1)C)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CN(C=N5)C)O

InChI

InChI=1S/C28H34N6O7S2/c1-4-18(10-11-31-42(37,38)24-14-33(2)16-29-24)23-13-22(35)27(28(36)41-23)26(19-8-9-19)20-6-5-7-21(12-20)32-43(39,40)25-15-34(3)17-30-25/h5-7,12-19,26,31-32,35H,4,8-11H2,1-3H3

InChIKey

DRAYFDICDXSBQF-UHFFFAOYSA-N

Compound name

N-[3-[5-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]methyl]-4-hydroxy-6-oxopyran-2-yl]pentyl]-1-methylimidazole-4-sulfonamide

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]+	631.20033	236.3
[M+Na]+	653.18227	242.9
[M-H]-	629.18577	247.4
[M+NH4]+	648.22687	230.3
[M+K]+	669.15621	236.5
[M+H-H2O]+	613.19031	230.6
[M+HCOO]-	675.19125	244.5
[M+CH3COO]-	689.20690	260.0
[M+Na-2H]-	651.16772	236.3
[M]+	630.19250	247.0
[M]-	630.19360	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.20033

236.3

[M+Na]+

653.18227

242.9

[M-H]-

629.18577

247.4

[M+NH4]+

648.22687

230.3

[M+K]+

669.15621

236.5

[M+H-H2O]+

613.19031

230.6

[M+HCOO]-

675.19125

244.5

[M+CH3COO]-

689.20690

260.0

[M+Na-2H]-

651.16772

236.3

[M]+

630.19250

247.0

[M]-

630.19360

247.0

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

Schembl7398506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe