PubChemLite - Chembl502638 (C29H34N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=NC=CN5C

InChI

InChI=1S/C29H34N6O6S2/c1-28(2,3)12-13-29(31-17-23-30-14-15-35(23)4)20-9-7-6-8-19(20)25(36)24(26(29)37)27-32-21-11-10-18(33-42(5,38)39)16-22(21)43(40,41)34-27/h6-11,14-16,31,33,36H,12-13,17H2,1-5H3,(H,32,34)

InChIKey

FBUCHQLUZAIFRQ-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]-3-oxonaphthalen-2-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]+	627.20538	241.0
[M+Na]+	649.18732	247.8
[M-H]-	625.19082	243.6
[M+NH4]+	644.23192	243.6
[M+K]+	665.16126	241.3
[M+H-H2O]+	609.19536	234.1
[M+HCOO]-	671.19630	241.6
[M+CH3COO]-	685.21195	260.8
[M+Na-2H]-	647.17277	248.8
[M]+	626.19755	246.8
[M]-	626.19865	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.20538

241.0

[M+Na]+

649.18732

247.8

[M-H]-

625.19082

243.6

[M+NH4]+

644.23192

243.6

[M+K]+

665.16126

241.3

[M+H-H2O]+

609.19536

234.1

[M+HCOO]-

671.19630

241.6

[M+CH3COO]-

685.21195

260.8

[M+Na-2H]-

647.17277

248.8

[M]+

626.19755

246.8

[M]-

626.19865

246.8

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

Chembl502638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe