PubChemLite - Schembl3997262 (C28H33N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)CCCC5CCCCC5

InChI

InChI=1S/C28H33N3O6S2/c1-28(16-8-11-18-9-4-3-5-10-18)21-13-7-6-12-20(21)25(32)24(26(28)33)27-29-22-15-14-19(30-38(2,34)35)17-23(22)39(36,37)31-27/h6-7,12-15,17-18,30,32H,3-5,8-11,16H2,1-2H3,(H,29,31)

InChIKey

RHVVSBKUUYEASL-UHFFFAOYSA-N

Compound name

N-[3-[4-(3-cyclohexylpropyl)-1-hydroxy-4-methyl-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]+	572.18838	226.0
[M+Na]+	594.17032	230.6
[M-H]-	570.17382	228.6
[M+NH4]+	589.21492	231.0
[M+K]+	610.14426	223.6
[M+H-H2O]+	554.17836	217.0
[M+HCOO]-	616.17930	224.8
[M+CH3COO]-	630.19495	229.4
[M+Na-2H]-	592.15577	231.7
[M]+	571.18055	226.4
[M]-	571.18165	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.18838

226.0

[M+Na]+

594.17032

230.6

[M-H]-

570.17382

228.6

[M+NH4]+

589.21492

231.0

[M+K]+

610.14426

223.6

[M+H-H2O]+

554.17836

217.0

[M+HCOO]-

616.17930

224.8

[M+CH3COO]-

630.19495

229.4

[M+Na-2H]-

592.15577

231.7

[M]+

571.18055

226.4

[M]-

571.18165

226.4

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

Schembl3997262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe