PubChemLite - Chembl503029 (C31H35N5O6S2)

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=CC=CC=C5N

InChI

InChI=1S/C31H35N5O6S2/c1-30(2,3)15-16-31(33-18-19-9-5-8-12-23(19)32)22-11-7-6-10-21(22)27(37)26(28(31)38)29-34-24-14-13-20(35-43(4,39)40)17-25(24)44(41,42)36-29/h5-14,17,33,35,37H,15-16,18,32H2,1-4H3,(H,34,36)

InChIKey

REKZJYFXLRBBJC-UHFFFAOYSA-N

Compound name

N-[3-[4-[(2-aminophenyl)methylamino]-4-(3,3-dimethylbutyl)-1-hydroxy-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]+	638.21018	240.7
[M+Na]+	660.19212	245.4
[M-H]-	636.19562	243.3
[M+NH4]+	655.23672	242.4
[M+K]+	676.16606	238.9
[M+H-H2O]+	620.20016	231.8
[M+HCOO]-	682.20110	242.0
[M+CH3COO]-	696.21675	266.8
[M+Na-2H]-	658.17757	250.9
[M]+	637.20235	243.5
[M]-	637.20345	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.21018

240.7

[M+Na]+

660.19212

245.4

[M-H]-

636.19562

243.3

[M+NH4]+

655.23672

242.4

[M+K]+

676.16606

238.9

[M+H-H2O]+

620.20016

231.8

[M+HCOO]-

682.20110

242.0

[M+CH3COO]-

696.21675

266.8

[M+Na-2H]-

658.17757

250.9

[M]+

637.20235

243.5

[M]-

637.20345

243.5

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

Chembl503029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe