PubChemLite - Chembl4862435 (C24H20N4O9S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)C=CN=C3)C(=O)C4=CC5=CC(=C(C(=C5OC4=O)O)O)[N+](=O)[O-]

InChI

InChI=1S/C24H20N4O9S/c29-20-19(28(33)34)12-15-11-18(24(32)37-22(15)21(20)30)23(31)26-6-1-7-27(9-8-26)38(35,36)17-3-2-14-4-5-25-13-16(14)10-17/h2-5,10-13,29-30H,1,6-9H2

InChIKey

ORJZTSSSSVYQAD-UHFFFAOYSA-N

Compound name

7,8-dihydroxy-3-(4-isoquinolin-7-ylsulfonyl-1,4-diazepane-1-carbonyl)-6-nitrochromen-2-one

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]+	541.10238	224.3
[M+Na]+	563.08432	227.8
[M-H]-	539.08782	231.3
[M+NH4]+	558.12892	222.9
[M+K]+	579.05826	227.0
[M+H-H2O]+	523.09236	217.5
[M+HCOO]-	585.09330	230.0
[M+CH3COO]-	599.10895	234.0
[M+Na-2H]-	561.06977	231.1
[M]+	540.09455	222.3
[M]-	540.09565	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.10238

224.3

[M+Na]+

563.08432

227.8

[M-H]-

539.08782

231.3

[M+NH4]+

558.12892

222.9

[M+K]+

579.05826

227.0

[M+H-H2O]+

523.09236

217.5

[M+HCOO]-

585.09330

230.0

[M+CH3COO]-

599.10895

234.0

[M+Na-2H]-

561.06977

231.1

[M]+

540.09455

222.3

[M]-

540.09565

222.3

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

Chembl4862435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe