PubChemLite - Chembl16328 (C27H28BrNO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)Br)O

InChI

InChI=1S/C27H28BrNO5S/c28-19-12-14-21(15-13-19)35(32,33)29-20-7-5-6-18(16-20)24(17-10-11-17)25-26(30)22-8-3-1-2-4-9-23(22)34-27(25)31/h5-7,12-17,24,29-30H,1-4,8-11H2

InChIKey

PNOGYJUMGMREIW-UHFFFAOYSA-N

Compound name

4-bromo-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-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]+	558.09444	170.4
[M+Na]+	580.07638	175.5
[M-H]-	556.07988	176.5
[M+NH4]+	575.12098	172.2
[M+K]+	596.05032	171.6
[M+H-H2O]+	540.08442	168.8
[M+HCOO]-	602.08536	174.8
[M+CH3COO]-	616.10101	174.0
[M+Na-2H]-	578.06183	170.5
[M]+	557.08661	179.1
[M]-	557.08771	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.09444

170.4

[M+Na]+

580.07638

175.5

[M-H]-

556.07988

176.5

[M+NH4]+

575.12098

172.2

[M+K]+

596.05032

171.6

[M+H-H2O]+

540.08442

168.8

[M+HCOO]-

602.08536

174.8

[M+CH3COO]-

616.10101

174.0

[M+Na-2H]-

578.06183

170.5

[M]+

557.08661

179.1

[M]-

557.08771

179.1

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

Chembl16328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe