PubChemLite - N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-n,1-dimethyl-imidazole-4-sulfonamide (C26H31N3O5S)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1)S(=O)(=O)N(C)C2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C26H31N3O5S/c1-28-15-22(27-16-28)35(32,33)29(2)19-9-7-8-18(14-19)23(17-12-13-17)24-25(30)20-10-5-3-4-6-11-21(20)34-26(24)31/h7-9,14-17,23,30H,3-6,10-13H2,1-2H3

InChIKey

WWZINZKDNMWFFZ-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N,1-dimethylimidazole-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]+	498.20574	178.9
[M+Na]+	520.18768	183.3
[M-H]-	496.19118	184.0
[M+NH4]+	515.23228	179.7
[M+K]+	536.16162	182.4
[M+H-H2O]+	480.19572	174.5
[M+HCOO]-	542.19666	183.5
[M+CH3COO]-	556.21231	181.5
[M+Na-2H]-	518.17313	176.5
[M]+	497.19791	181.1
[M]-	497.19901	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.20574

178.9

[M+Na]+

520.18768

183.3

[M-H]-

496.19118

184.0

[M+NH4]+

515.23228

179.7

[M+K]+

536.16162

182.4

[M+H-H2O]+

480.19572

174.5

[M+HCOO]-

542.19666

183.5

[M+CH3COO]-

556.21231

181.5

[M+Na-2H]-

518.17313

176.5

[M]+

497.19791

181.1

[M]-

497.19901

181.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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