PubChemLite - Chembl491159 (C23H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@@]1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)N

InChI

InChI=1S/C23H26N4O6S2/c1-13(2)10-11-23(24)16-7-5-4-6-15(16)20(28)19(21(23)29)22-25-17-9-8-14(26-34(3,30)31)12-18(17)35(32,33)27-22/h4-9,12-13,26,28H,10-11,24H2,1-3H3,(H,25,27)/t23-/m0/s1

InChIKey

BUXJURYGZMPRKU-QHCPKHFHSA-N

Compound name

N-[3-[(4S)-4-amino-1-hydroxy-4-(3-methylbutyl)-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]+	519.13668	211.3
[M+Na]+	541.11862	218.1
[M-H]-	517.12212	211.9
[M+NH4]+	536.16322	218.5
[M+K]+	557.09256	211.8
[M+H-H2O]+	501.12666	204.6
[M+HCOO]-	563.12760	213.4
[M+CH3COO]-	577.14325	242.5
[M+Na-2H]-	539.10407	218.6
[M]+	518.12885	214.6
[M]-	518.12995	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.13668

211.3

[M+Na]+

541.11862

218.1

[M-H]-

517.12212

211.9

[M+NH4]+

536.16322

218.5

[M+K]+

557.09256

211.8

[M+H-H2O]+

501.12666

204.6

[M+HCOO]-

563.12760

213.4

[M+CH3COO]-

577.14325

242.5

[M+Na-2H]-

539.10407

218.6

[M]+

518.12885

214.6

[M]-

518.12995

214.6

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

Chembl491159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe