PubChemLite - Chembl403046 (C20H22FN5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)/C(=C/2\NC3=C(C=C(C=C3)NS(=O)(=O)C)S(=O)(=O)N2)/C(=O)C4=CC(=CN41)F

InChI

InChI=1S/C20H22FN5O6S2/c1-11(2)6-7-25-20(28)17(18(27)15-8-12(21)10-26(15)25)19-22-14-5-4-13(23-33(3,29)30)9-16(14)34(31,32)24-19/h4-5,8-11,22-24H,6-7H2,1-3H3/b19-17+

InChIKey

AMTNKAWEIAMXIA-HTXNQAPBSA-N

Compound name

N-[(3E)-3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	512.10683	213.0
[M+Na]+	534.08877	223.8
[M-H]-	510.09227	212.9
[M+NH4]+	529.13337	219.1
[M+K]+	550.06271	215.5
[M+H-H2O]+	494.09681	206.7
[M+HCOO]-	556.09775	215.1
[M+CH3COO]-	570.11340	236.2
[M+Na-2H]-	532.07422	215.4
[M]+	511.09900	217.6
[M]-	511.10010	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.10683

213.0

[M+Na]+

534.08877

223.8

[M-H]-

510.09227

212.9

[M+NH4]+

529.13337

219.1

[M+K]+

550.06271

215.5

[M+H-H2O]+

494.09681

206.7

[M+HCOO]-

556.09775

215.1

[M+CH3COO]-

570.11340

236.2

[M+Na-2H]-

532.07422

215.4

[M]+

511.09900

217.6

[M]-

511.10010

217.6

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

Chembl403046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe