PubChemLite - Chembl210671 (C22H27N7O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)NCCN)O

InChI

InChI=1S/C22H27N7O6S2/c1-13(2)7-11-29-21-15(4-3-9-24-21)19(30)18(22(29)31)20-26-16-6-5-14(12-17(16)36(32,33)28-20)27-37(34,35)25-10-8-23/h3-6,9,12-13,25,27,30H,7-8,10-11,23H2,1-2H3,(H,26,28)

InChIKey

WOIARNYURGVZHM-UHFFFAOYSA-N

Compound name

3-[7-(2-aminoethylsulfamoylamino)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-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]+	550.15368	217.0
[M+Na]+	572.13562	223.4
[M-H]-	548.13912	215.9
[M+NH4]+	567.18022	218.2
[M+K]+	588.10956	215.9
[M+H-H2O]+	532.14366	209.1
[M+HCOO]-	594.14460	219.6
[M+CH3COO]-	608.16025	250.7
[M+Na-2H]-	570.12107	225.2
[M]+	549.14585	220.5
[M]-	549.14695	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.15368

217.0

[M+Na]+

572.13562

223.4

[M-H]-

548.13912

215.9

[M+NH4]+

567.18022

218.2

[M+K]+

588.10956

215.9

[M+H-H2O]+

532.14366

209.1

[M+HCOO]-

594.14460

219.6

[M+CH3COO]-

608.16025

250.7

[M+Na-2H]-

570.12107

225.2

[M]+

549.14585

220.5

[M]-

549.14695

220.5

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

Chembl210671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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