PubChemLite - Schembl49025 (C26H34N4O6S2)

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)CC6CCCCC6)O

InChI

InChI=1S/C26H34N4O6S2/c1-37(33,34)28-18-11-12-19-20(13-18)38(35,36)29-25(27-19)22-24(31)21-16-7-9-17(10-8-16)23(21)30(26(22)32)14-15-5-3-2-4-6-15/h11-13,15-17,21,23,28,31H,2-10,14H2,1H3,(H,27,29)/t16?,17?,21-,23+/m1/s1

InChIKey

QIMNZNGRMKLFLW-YBWWRTOPSA-N

Compound name

N-[3-[(2S,7R)-3-(cyclohexylmethyl)-6-hydroxy-4-oxo-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]+	563.19924	211.6
[M+Na]+	585.18118	211.0
[M-H]-	561.18468	206.3
[M+NH4]+	580.22578	216.7
[M+K]+	601.15512	206.9
[M+H-H2O]+	545.18922	203.3
[M+HCOO]-	607.19016	199.0
[M+CH3COO]-	621.20581	212.1
[M+Na-2H]-	583.16663	221.2
[M]+	562.19141	211.2
[M]-	562.19251	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.19924

211.6

[M+Na]+

585.18118

211.0

[M-H]-

561.18468

206.3

[M+NH4]+

580.22578

216.7

[M+K]+

601.15512

206.9

[M+H-H2O]+

545.18922

203.3

[M+HCOO]-

607.19016

199.0

[M+CH3COO]-

621.20581

212.1

[M+Na-2H]-

583.16663

221.2

[M]+

562.19141

211.2

[M]-

562.19251

211.2

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

Schembl49025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe