PubChemLite - Schembl49194 (C24H26N4O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4[C@H](C5CCC4CC5)N(C3=O)CC6=CC=CS6)O

InChI

InChI=1S/C24H26N4O6S3/c1-36(31,32)26-15-8-9-17-18(11-15)37(33,34)27-23(25-17)20-22(29)19-13-4-6-14(7-5-13)21(19)28(24(20)30)12-16-3-2-10-35-16/h2-3,8-11,13-14,19,21,26,29H,4-7,12H2,1H3,(H,25,27)/t13?,14?,19-,21+/m1/s1

InChIKey

CALQRYHVGBSXJK-NPWGZZIZSA-N

Compound name

N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-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]+	563.10872	209.0
[M+Na]+	585.09066	212.0
[M-H]-	561.09416	204.8
[M+NH4]+	580.13526	216.7
[M+K]+	601.06460	207.4
[M+H-H2O]+	545.09870	205.4
[M+HCOO]-	607.09964	198.2
[M+CH3COO]-	621.11529	211.3
[M+Na-2H]-	583.07611	221.2
[M]+	562.10089	213.8
[M]-	562.10199	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.10872

209.0

[M+Na]+

585.09066

212.0

[M-H]-

561.09416

204.8

[M+NH4]+

580.13526

216.7

[M+K]+

601.06460

207.4

[M+H-H2O]+

545.09870

205.4

[M+HCOO]-

607.09964

198.2

[M+CH3COO]-

621.11529

211.3

[M+Na-2H]-

583.07611

221.2

[M]+

562.10089

213.8

[M]-

562.10199

213.8

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

Schembl49194

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe