PubChemLite - Chembl1076304 (C25H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4N(C3=O)CC6CCCCC6)O

InChI

InChI=1S/C25H32N4O6S2/c1-36(32,33)27-17-9-10-18-19(12-17)37(34,35)28-24(26-18)21-23(30)20-15-7-8-16(11-15)22(20)29(25(21)31)13-14-5-3-2-4-6-14/h9-10,12,14-16,20,22,27,30H,2-8,11,13H2,1H3,(H,26,28)/t15-,16+,20-,22+/m1/s1

InChIKey

USFZOLURMHXLJU-HRSBRNJNSA-N

Compound name

N-[3-[(1S,2S,7R,8R)-3-(cyclohexylmethyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-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]+	549.18361	219.1
[M+Na]+	571.16555	224.0
[M-H]-	547.16905	221.2
[M+NH4]+	566.21015	227.9
[M+K]+	587.13949	218.5
[M+H-H2O]+	531.17359	215.3
[M+HCOO]-	593.17453	215.4
[M+CH3COO]-	607.19018	223.2
[M+Na-2H]-	569.15100	220.1
[M]+	548.17578	219.2
[M]-	548.17688	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.18361

219.1

[M+Na]+

571.16555

224.0

[M-H]-

547.16905

221.2

[M+NH4]+

566.21015

227.9

[M+K]+

587.13949

218.5

[M+H-H2O]+

531.17359

215.3

[M+HCOO]-

593.17453

215.4

[M+CH3COO]-

607.19018

223.2

[M+Na-2H]-

569.15100

220.1

[M]+

548.17578

219.2

[M]-

548.17688

219.2

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

Chembl1076304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe