PubChemLite - Schembl8819054 (C25H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4[C@H]5CC[C@H](C5)C4N(C3=O)CC6=CC=CC=C6)O

InChI

InChI=1S/C25H26N4O6S2/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/h2-6,9-10,12,15-16,20,22,27,30H,7-8,11,13H2,1H3,(H,26,28)/t15-,16+,20?,22?/m0/s1

InChIKey

CGICVSPHGZIQRP-DGAWEWGGSA-N

Compound name

N-[3-[(1R,8S)-3-benzyl-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]+	543.13668	219.3
[M+Na]+	565.11862	227.0
[M-H]-	541.12212	223.0
[M+NH4]+	560.16322	228.5
[M+K]+	581.09256	221.0
[M+H-H2O]+	525.12666	215.0
[M+HCOO]-	587.12760	219.7
[M+CH3COO]-	601.14325	224.8
[M+Na-2H]-	563.10407	222.3
[M]+	542.12885	223.1
[M]-	542.12995	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.13668

219.3

[M+Na]+

565.11862

227.0

[M-H]-

541.12212

223.0

[M+NH4]+

560.16322

228.5

[M+K]+

581.09256

221.0

[M+H-H2O]+

525.12666

215.0

[M+HCOO]-

587.12760

219.7

[M+CH3COO]-

601.14325

224.8

[M+Na-2H]-

563.10407

222.3

[M]+

542.12885

223.1

[M]-

542.12995

223.1

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

Schembl8819054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe