PubChemLite - Bdbm1181 (C30H33NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H33NO5S/c32-26-18-27(23(15-19-9-10-19)16-20-11-12-20)36-30(33)29(26)28(21-13-14-21)22-5-4-6-24(17-22)31-37(34,35)25-7-2-1-3-8-25/h1-8,17-21,23,28,31-32H,9-16H2

InChIKey

WABOALMCZNGCSN-UHFFFAOYSA-N

Compound name

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

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]+	520.21523	194.8
[M+Na]+	542.19717	194.3
[M-H]-	518.20067	205.2
[M+NH4]+	537.24177	185.9
[M+K]+	558.17111	194.9
[M+H-H2O]+	502.20521	190.1
[M+HCOO]-	564.20615	203.4
[M+CH3COO]-	578.22180	197.1
[M+Na-2H]-	540.18262	191.8
[M]+	519.20740	200.1
[M]-	519.20850	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.21523

194.8

[M+Na]+

542.19717

194.3

[M-H]-

518.20067

205.2

[M+NH4]+

537.24177

185.9

[M+K]+

558.17111

194.9

[M+H-H2O]+

502.20521

190.1

[M+HCOO]-

564.20615

203.4

[M+CH3COO]-

578.22180

197.1

[M+Na-2H]-

540.18262

191.8

[M]+

519.20740

200.1

[M]-

519.20850

200.1

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

Bdbm1181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe