PubChemLite - Chembl16636 (C26H28N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=N5)O

InChI

InChI=1S/C26H28N2O5S/c29-25-20-10-3-1-2-4-11-21(20)33-26(30)24(25)23(17-13-14-17)18-8-7-9-19(16-18)28-34(31,32)22-12-5-6-15-27-22/h5-9,12,15-17,23,28-29H,1-4,10-11,13-14H2

InChIKey

IXPWRFCNFPGCAU-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyridine-2-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]+	481.17918	168.0
[M+Na]+	503.16112	172.1
[M-H]-	479.16462	172.8
[M+NH4]+	498.20572	168.6
[M+K]+	519.13506	171.1
[M+H-H2O]+	463.16916	163.3
[M+HCOO]-	525.17010	173.0
[M+CH3COO]-	539.18575	170.9
[M+Na-2H]-	501.14657	168.2
[M]+	480.17135	169.1
[M]-	480.17245	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17918

168.0

[M+Na]+

503.16112

172.1

[M-H]-

479.16462

172.8

[M+NH4]+

498.20572

168.6

[M+K]+

519.13506

171.1

[M+H-H2O]+

463.16916

163.3

[M+HCOO]-

525.17010

173.0

[M+CH3COO]-

539.18575

170.9

[M+Na-2H]-

501.14657

168.2

[M]+

480.17135

169.1

[M]-

480.17245

169.1

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

Chembl16636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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