PubChemLite - Chembl16856 (C25H31N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31N3O5S/c1-16(2)22(23-24(29)19-11-6-4-5-7-12-20(19)33-25(23)30)17-9-8-10-18(13-17)27-34(31,32)21-14-28(3)15-26-21/h8-10,13-16,22,27,29H,4-7,11-12H2,1-3H3

InChIKey

VDVDBLXUHMXJMB-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]-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]+	486.20574	190.6
[M+Na]+	508.18768	194.4
[M-H]-	484.19118	193.9
[M+NH4]+	503.23228	193.1
[M+K]+	524.16162	193.4
[M+H-H2O]+	468.19572	185.5
[M+HCOO]-	530.19666	194.1
[M+CH3COO]-	544.21231	245.5
[M+Na-2H]-	506.17313	186.9
[M]+	485.19791	191.2
[M]-	485.19901	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20574

190.6

[M+Na]+

508.18768

194.4

[M-H]-

484.19118

193.9

[M+NH4]+

503.23228

193.1

[M+K]+

524.16162

193.4

[M+H-H2O]+

468.19572

185.5

[M+HCOO]-

530.19666

194.1

[M+CH3COO]-

544.21231

245.5

[M+Na-2H]-

506.17313

186.9

[M]+

485.19791

191.2

[M]-

485.19901

191.2

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

Chembl16856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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