PubChemLite - N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methyl-propyl]phenyl]pyridine-2-sulfonamide (C26H30N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N2O5S/c1-17(2)23(24-25(29)20-12-5-3-4-6-13-21(20)33-26(24)30)18-10-9-11-19(16-18)28-34(31,32)22-14-7-8-15-27-22/h7-11,14-17,23,28-29H,3-6,12-13H2,1-2H3

InChIKey

ZRNNGWWVJUQBMZ-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]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]+	483.19481	184.3
[M+Na]+	505.17675	187.6
[M-H]-	481.18025	187.7
[M+NH4]+	500.22135	186.5
[M+K]+	521.15069	186.6
[M+H-H2O]+	465.18479	178.8
[M+HCOO]-	527.18573	188.0
[M+CH3COO]-	541.20138	245.2
[M+Na-2H]-	503.16220	182.5
[M]+	482.18698	184.3
[M]-	482.18808	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.19481

184.3

[M+Na]+

505.17675

187.6

[M-H]-

481.18025

187.7

[M+NH4]+

500.22135

186.5

[M+K]+

521.15069

186.6

[M+H-H2O]+

465.18479

178.8

[M+HCOO]-

527.18573

188.0

[M+CH3COO]-

541.20138

245.2

[M+Na-2H]-

503.16220

182.5

[M]+

482.18698

184.3

[M]-

482.18808

184.3

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methyl-propyl]phenyl]pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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