PubChemLite - Schembl13712287 (C21H28N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@H]2CCC[C@H]2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C21H28N4O6S2/c1-12(2)9-10-25-16-6-4-5-14(16)19(26)18(21(25)27)20-22-15-8-7-13(23-32(3,28)29)11-17(15)33(30,31)24-20/h7-8,11-12,14,16,23,26H,4-6,9-10H2,1-3H3,(H,22,24)/t14-,16+/m1/s1

InChIKey

WNJBKXXSMIADKQ-ZBFHGGJFSA-N

Compound name

N-[3-[(4aR,7aS)-4-hydroxy-1-(3-methylbutyl)-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[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]+	497.15230	209.5
[M+Na]+	519.13424	215.8
[M-H]-	495.13774	209.8
[M+NH4]+	514.17884	217.2
[M+K]+	535.10818	209.8
[M+H-H2O]+	479.14228	204.4
[M+HCOO]-	541.14322	209.2
[M+CH3COO]-	555.15887	235.2
[M+Na-2H]-	517.11969	211.0
[M]+	496.14447	212.2
[M]-	496.14557	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.15230

209.5

[M+Na]+

519.13424

215.8

[M-H]-

495.13774

209.8

[M+NH4]+

514.17884

217.2

[M+K]+

535.10818

209.8

[M+H-H2O]+

479.14228

204.4

[M+HCOO]-

541.14322

209.2

[M+CH3COO]-

555.15887

235.2

[M+Na-2H]-

517.11969

211.0

[M]+

496.14447

212.2

[M]-

496.14557

212.2

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

Schembl13712287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe