PubChemLite - Schembl13712270 (C24H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CN2[C@H]3CCC[C@H]3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O

InChI

InChI=1S/C24H26N4O6S2/c1-14-5-3-6-15(11-14)13-28-19-8-4-7-17(19)22(29)21(24(28)30)23-25-18-10-9-16(26-35(2,31)32)12-20(18)36(33,34)27-23/h3,5-6,9-12,17,19,26,29H,4,7-8,13H2,1-2H3,(H,25,27)/t17-,19+/m1/s1

InChIKey

IVVBJSLLVYVULT-MJGOQNOKSA-N

Compound name

N-[3-[(4aR,7aS)-4-hydroxy-1-[(3-methylphenyl)methyl]-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]+	531.13668	219.0
[M+Na]+	553.11862	226.5
[M-H]-	529.12212	222.8
[M+NH4]+	548.16322	225.1
[M+K]+	569.09256	219.4
[M+H-H2O]+	513.12666	212.2
[M+HCOO]-	575.12760	220.3
[M+CH3COO]-	589.14325	224.3
[M+Na-2H]-	551.10407	221.5
[M]+	530.12885	221.1
[M]-	530.12995	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.13668

219.0

[M+Na]+

553.11862

226.5

[M-H]-

529.12212

222.8

[M+NH4]+

548.16322

225.1

[M+K]+

569.09256

219.4

[M+H-H2O]+

513.12666

212.2

[M+HCOO]-

575.12760

220.3

[M+CH3COO]-

589.14325

224.3

[M+Na-2H]-

551.10407

221.5

[M]+

530.12885

221.1

[M]-

530.12995

221.1

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

Schembl13712270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe