PubChemLite - A-837093 (C24H27N3O6S2)

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)C

InChI

InChI=1S/C24H27N3O6S2/c1-14(2)11-12-24(3)17-8-6-5-7-16(17)21(28)20(22(24)29)23-25-18-10-9-15(26-34(4,30)31)13-19(18)35(32,33)27-23/h5-10,13-14,26,28H,11-12H2,1-4H3,(H,25,27)/t24-/m1/s1

InChIKey

ZTRJLSWOQIDJIS-XMMPIXPASA-N

Compound name

N-[3-[(4R)-1-hydroxy-4-methyl-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]+	518.14144	212.7
[M+Na]+	540.12338	220.0
[M-H]-	516.12688	214.0
[M+NH4]+	535.16798	220.6
[M+K]+	556.09732	213.7
[M+H-H2O]+	500.13142	205.7
[M+HCOO]-	562.13236	214.2
[M+CH3COO]-	576.14801	240.2
[M+Na-2H]-	538.10883	219.1
[M]+	517.13361	217.8
[M]-	517.13471	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.14144

212.7

[M+Na]+

540.12338

220.0

[M-H]-

516.12688

214.0

[M+NH4]+

535.16798

220.6

[M+K]+

556.09732

213.7

[M+H-H2O]+

500.13142

205.7

[M+HCOO]-

562.13236

214.2

[M+CH3COO]-

576.14801

240.2

[M+Na-2H]-

538.10883

219.1

[M]+

517.13361

217.8

[M]-

517.13471

217.8

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

A-837093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe