PubChemLite - Benzylcyclodecapyran-2-one deriv. (C28H31N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4=C(CCCCCCCC4)OC3=O)O

InChI

InChI=1S/C28H31N3O5S/c1-2-22(26-27(32)23-12-7-5-3-4-6-8-13-24(23)36-28(26)33)20-10-9-11-21(16-20)31-37(34,35)25-15-14-19(17-29)18-30-25/h9-11,14-16,18,22,31-32H,2-8,12-13H2,1H3

InChIKey

IDIZSQZCRCQCIO-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyran-3-yl)propyl]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]+	522.20568	230.6
[M+Na]+	544.18762	237.2
[M-H]-	520.19112	233.3
[M+NH4]+	539.23222	230.5
[M+K]+	560.16156	230.7
[M+H-H2O]+	504.19566	217.3
[M+HCOO]-	566.19660	235.0
[M+CH3COO]-	580.21225	244.8
[M+Na-2H]-	542.17307	228.9
[M]+	521.19785	222.8
[M]-	521.19895	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.20568

230.6

[M+Na]+

544.18762

237.2

[M-H]-

520.19112

233.3

[M+NH4]+

539.23222

230.5

[M+K]+

560.16156

230.7

[M+H-H2O]+

504.19566

217.3

[M+HCOO]-

566.19660

235.0

[M+CH3COO]-

580.21225

244.8

[M+Na-2H]-

542.17307

228.9

[M]+

521.19785

222.8

[M]-

521.19895

222.8

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

Benzylcyclodecapyran-2-one deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe