PubChemLite - Chembl116265 (C28H41N3O5S)

Structural Information

Molecular Formula

SMILES

CCCCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O)CCCCC

InChI

InChI=1S/C28H41N3O5S/c1-5-8-10-15-28(16-11-9-6-2)18-24(32)26(27(33)36-28)23(7-3)21-13-12-14-22(17-21)30-37(34,35)25-19-31(4)20-29-25/h12-14,17,19-20,23,30,32H,5-11,15-16,18H2,1-4H3

InChIKey

KHSGXFQMRRZQKJ-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]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]+	532.28398	229.4
[M+Na]+	554.26592	232.9
[M-H]-	530.26942	234.8
[M+NH4]+	549.31052	234.1
[M+K]+	570.23986	228.4
[M+H-H2O]+	514.27396	220.4
[M+HCOO]-	576.27490	238.3
[M+CH3COO]-	590.29055	246.6
[M+Na-2H]-	552.25137	226.2
[M]+	531.27615	236.1
[M]-	531.27725	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.28398

229.4

[M+Na]+

554.26592

232.9

[M-H]-

530.26942

234.8

[M+NH4]+

549.31052

234.1

[M+K]+

570.23986

228.4

[M+H-H2O]+

514.27396

220.4

[M+HCOO]-

576.27490

238.3

[M+CH3COO]-

590.29055

246.6

[M+Na-2H]-

552.25137

226.2

[M]+

531.27615

236.1

[M]-

531.27725

236.1

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

Chembl116265

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe