PubChemLite - 2-thiophenesulfonamide, n-[3-[(6,6-dicyclopentyl-5,6-dihydro-4-hydroxy-2-oxo-2h-pyran-3-yl)propylamino]phenyl]- (C28H36N2O5S2)

Structural Information

Molecular Formula

SMILES

CCCN(C1=CC=CC(=C1)NS(=O)(=O)C2=CC=CS2)C3=C(CC(OC3=O)(C4CCCC4)C5CCCC5)O

InChI

InChI=1S/C28H36N2O5S2/c1-2-16-30(23-14-7-13-22(18-23)29-37(33,34)25-15-8-17-36-25)26-24(31)19-28(35-27(26)32,20-9-3-4-10-20)21-11-5-6-12-21/h7-8,13-15,17-18,20-21,29,31H,2-6,9-12,16,19H2,1H3

InChIKey

YTXWPIPAQHBPHE-UHFFFAOYSA-N

Compound name

N-[3-[(2,2-dicyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl)-propylamino]phenyl]thiophene-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]+	545.21382	225.8
[M+Na]+	567.19576	227.8
[M-H]-	543.19926	240.6
[M+NH4]+	562.24036	236.3
[M+K]+	583.16970	225.2
[M+H-H2O]+	527.20380	221.8
[M+HCOO]-	589.20474	234.6
[M+CH3COO]-	603.22039	232.5
[M+Na-2H]-	565.18121	221.9
[M]+	544.20599	226.4
[M]-	544.20709	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.21382

225.8

[M+Na]+

567.19576

227.8

[M-H]-

543.19926

240.6

[M+NH4]+

562.24036

236.3

[M+K]+

583.16970

225.2

[M+H-H2O]+

527.20380

221.8

[M+HCOO]-

589.20474

234.6

[M+CH3COO]-

603.22039

232.5

[M+Na-2H]-

565.18121

221.9

[M]+

544.20599

226.4

[M]-

544.20709

226.4

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

2-thiophenesulfonamide, n-[3-[(6,6-dicyclopentyl-5,6-dihydro-4-hydroxy-2-oxo-2h-pyran-3-yl)propylamino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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