PubChemLite - (3r)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2-benzothiazine 1,1-dioxide (C19H29N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](C2)C4CCCC4

InChI

InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1

InChIKey

KQAGZLQCEURCKJ-QGZVFWFLSA-N

Compound name

(3R)-3-cyclopentyl-6-methyl-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]+	428.16722	198.3
[M+Na]+	450.14916	204.2
[M-H]-	426.15266	201.6
[M+NH4]+	445.19376	208.8
[M+K]+	466.12310	198.1
[M+H-H2O]+	410.15720	191.8
[M+HCOO]-	472.15814	197.8
[M+CH3COO]-	486.17379	204.6
[M+Na-2H]-	448.13461	196.3
[M]+	427.15939	195.0
[M]-	427.16049	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16722

198.3

[M+Na]+

450.14916

204.2

[M-H]-

426.15266

201.6

[M+NH4]+

445.19376

208.8

[M+K]+

466.12310

198.1

[M+H-H2O]+

410.15720

191.8

[M+HCOO]-

472.15814

197.8

[M+CH3COO]-

486.17379

204.6

[M+Na-2H]-

448.13461

196.3

[M]+

427.15939

195.0

[M]-

427.16049

195.0

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

(3r)-3-cyclopentyl-6-methyl-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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