PubChemLite - Schembl4497058 (C23H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCCCC4N(C3=O)CCC5CC5)O

InChI

InChI=1S/C23H30N4O6S2/c1-34(30,31)25-15-9-10-17-19(13-15)35(32,33)26-22(24-17)20-21(28)16-5-3-2-4-6-18(16)27(23(20)29)12-11-14-7-8-14/h9-10,13-14,16,18,25,28H,2-8,11-12H2,1H3,(H,24,26)

InChIKey

LNJOUQIINGKLIC-UHFFFAOYSA-N

Compound name

N-[3-[1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-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]+	523.16798	218.4
[M+Na]+	545.14992	222.0
[M-H]-	521.15342	221.1
[M+NH4]+	540.19452	217.9
[M+K]+	561.12386	220.0
[M+H-H2O]+	505.15796	210.9
[M+HCOO]-	567.15890	216.8
[M+CH3COO]-	581.17455	221.0
[M+Na-2H]-	543.13537	219.7
[M]+	522.16015	217.2
[M]-	522.16125	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16798

218.4

[M+Na]+

545.14992

222.0

[M-H]-

521.15342

221.1

[M+NH4]+

540.19452

217.9

[M+K]+

561.12386

220.0

[M+H-H2O]+

505.15796

210.9

[M+HCOO]-

567.15890

216.8

[M+CH3COO]-

581.17455

221.0

[M+Na-2H]-

543.13537

219.7

[M]+

522.16015

217.2

[M]-

522.16125

217.2

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

Schembl4497058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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