PubChemLite - Chembl119906 (C32H37N3O7S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)[N+](=O)[O-])C(C)(C)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C32H37N3O7S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)42-32)29(31(2,3)4)23-12-9-13-24(19-23)34-43(40,41)27-15-14-25(21-33-27)35(38)39/h6-15,19,21,29,34,36H,5,16-18,20H2,1-4H3

InChIKey

UWJNOGKUXBZYRM-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-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]+	608.24248	242.5
[M+Na]+	630.22442	242.2
[M-H]-	606.22792	251.3
[M+NH4]+	625.26902	241.0
[M+K]+	646.19836	234.9
[M+H-H2O]+	590.23246	235.1
[M+HCOO]-	652.23340	250.6
[M+CH3COO]-	666.24905	252.8
[M+Na-2H]-	628.20987	248.1
[M]+	607.23465	243.2
[M]-	607.23575	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.24248

242.5

[M+Na]+

630.22442

242.2

[M-H]-

606.22792

251.3

[M+NH4]+

625.26902

241.0

[M+K]+

646.19836

234.9

[M+H-H2O]+

590.23246

235.1

[M+HCOO]-

652.23340

250.6

[M+CH3COO]-

666.24905

252.8

[M+Na-2H]-

628.20987

248.1

[M]+

607.23465

243.2

[M]-

607.23575

243.2

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

Chembl119906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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