PubChemLite - Schembl4493443 (C26H38N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C2CCCCCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)N(C)S(=O)(=O)C)O

InChI

InChI=1S/C26H38N4O6S2/c1-26(2,3)14-15-30-20-11-9-7-6-8-10-18(20)23(31)22(25(30)32)24-27-19-13-12-17(29(4)37(5,33)34)16-21(19)38(35,36)28-24/h12-13,16,18,20,31H,6-11,14-15H2,1-5H3,(H,27,28)

InChIKey

BAGXGMNKMOLUNW-UHFFFAOYSA-N

Compound name

N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide

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]+	567.23055	203.3
[M+Na]+	589.21249	206.3
[M-H]-	565.21599	203.4
[M+NH4]+	584.25709	204.8
[M+K]+	605.18643	204.6
[M+H-H2O]+	549.22053	198.7
[M+HCOO]-	611.22147	201.0
[M+CH3COO]-	625.23712	251.6
[M+Na-2H]-	587.19794	201.0
[M]+	566.22272	203.3
[M]-	566.22382	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.23055

203.3

[M+Na]+

589.21249

206.3

[M-H]-

565.21599

203.4

[M+NH4]+

584.25709

204.8

[M+K]+

605.18643

204.6

[M+H-H2O]+

549.22053

198.7

[M+HCOO]-

611.22147

201.0

[M+CH3COO]-

625.23712

251.6

[M+Na-2H]-

587.19794

201.0

[M]+

566.22272

203.3

[M]-

566.22382

203.3

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

Schembl4493443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe