PubChemLite - Chembl16511 (C25H31N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ZCSGMVSDPDUOEO-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]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	189.8
[M+Na]+	508.18768	193.8
[M-H]-	484.19118	193.2
[M+NH4]+	503.23228	192.5
[M+K]+	524.16162	192.6
[M+H-H2O]+	468.19572	184.7
[M+HCOO]-	530.19666	193.8
[M+CH3COO]-	544.21231	245.1
[M+Na-2H]-	506.17313	186.7
[M]+	485.19791	190.8
[M]-	485.19901	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20574

189.8

[M+Na]+

508.18768

193.8

[M-H]-

484.19118

193.2

[M+NH4]+

503.23228

192.5

[M+K]+

524.16162

192.6

[M+H-H2O]+

468.19572

184.7

[M+HCOO]-

530.19666

193.8

[M+CH3COO]-

544.21231

245.1

[M+Na-2H]-

506.17313

186.7

[M]+

485.19791

190.8

[M]-

485.19901

190.8

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

Chembl16511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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