PubChemLite - (3r)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2-benzothiazine 1,1-dioxide (C18H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C[C@@H](NS3(=O)=O)C4CCCC4)C=C2

InChI

InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1

InChIKey

QZBQVXXESPXFPZ-QGZVFWFLSA-N

Compound name

(3R)-3-cyclopentyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide

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]+	414.15158	194.5
[M+Na]+	436.13352	200.1
[M-H]-	412.13702	197.7
[M+NH4]+	431.17812	205.2
[M+K]+	452.10746	194.2
[M+H-H2O]+	396.14156	187.8
[M+HCOO]-	458.14250	194.4
[M+CH3COO]-	472.15815	200.9
[M+Na-2H]-	434.11897	193.4
[M]+	413.14375	190.5
[M]-	413.14485	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15158

194.5

[M+Na]+

436.13352

200.1

[M-H]-

412.13702

197.7

[M+NH4]+

431.17812

205.2

[M+K]+

452.10746

194.2

[M+H-H2O]+

396.14156

187.8

[M+HCOO]-

458.14250

194.4

[M+CH3COO]-

472.15815

200.9

[M+Na-2H]-

434.11897

193.4

[M]+

413.14375

190.5

[M]-

413.14485

190.5

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

(3r)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2-benzothiazine 1,1-dioxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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