PubChemLite - Cyclooctapyran-2-one deriv. (C26H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C26H33N3O5S/c1-17(2)13-21(24-25(30)20-11-6-4-5-7-12-22(20)34-26(24)31)18-9-8-10-19(14-18)28-35(32,33)23-15-29(3)16-27-23/h8-10,14-17,21,28,30H,4-7,11-13H2,1-3H3

InChIKey

HABWGFQXGJRKQW-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]-1-methylimidazole-4-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]+	500.22136	192.6
[M+Na]+	522.20330	196.2
[M-H]-	498.20680	195.9
[M+NH4]+	517.24790	194.9
[M+K]+	538.17724	195.2
[M+H-H2O]+	482.21134	187.5
[M+HCOO]-	544.21228	196.0
[M+CH3COO]-	558.22793	246.7
[M+Na-2H]-	520.18875	188.8
[M]+	499.21353	193.4
[M]-	499.21463	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22136

192.6

[M+Na]+

522.20330

196.2

[M-H]-

498.20680

195.9

[M+NH4]+

517.24790

194.9

[M+K]+

538.17724

195.2

[M+H-H2O]+

482.21134

187.5

[M+HCOO]-

544.21228

196.0

[M+CH3COO]-

558.22793

246.7

[M+Na-2H]-

520.18875

188.8

[M]+

499.21353

193.4

[M]-

499.21463

193.4

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

Cyclooctapyran-2-one deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe