PubChemLite - Bdbm1184 (C33H34N2O5S)

Structural Information

Molecular Formula

SMILES

C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC(=CC=C5)NS(=O)(=O)C6=CC=CC7=C6N=CC=C7)O

InChI

InChI=1S/C33H34N2O5S/c36-27-19-28(25(16-20-9-10-20)17-21-11-12-21)40-33(37)31(27)30(22-13-14-22)24-5-1-7-26(18-24)35-41(38,39)29-8-2-4-23-6-3-15-34-32(23)29/h1-8,15,18-22,25,30,35-36H,9-14,16-17H2

InChIKey

HJKNBMVMDDGJBX-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide

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]+	571.22618	209.5
[M+Na]+	593.20812	209.3
[M-H]-	569.21162	218.7
[M+NH4]+	588.25272	198.7
[M+K]+	609.18206	209.1
[M+H-H2O]+	553.21616	204.4
[M+HCOO]-	615.21710	216.0
[M+CH3COO]-	629.23275	210.4
[M+Na-2H]-	591.19357	206.5
[M]+	570.21835	214.6
[M]-	570.21945	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.22618

209.5

[M+Na]+

593.20812

209.3

[M-H]-

569.21162

218.7

[M+NH4]+

588.25272

198.7

[M+K]+

609.18206

209.1

[M+H-H2O]+

553.21616

204.4

[M+HCOO]-

615.21710

216.0

[M+CH3COO]-

629.23275

210.4

[M+Na-2H]-

591.19357

206.5

[M]+

570.21835

214.6

[M]-

570.21945

214.6

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

Bdbm1184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe