PubChemLite - N-[3-[cyclopropyl-[6-[2-cyclopropyl-1-(cyclopropylmethyl)ethyl]-4-hydroxy-2-oxo-pyran-3-yl]methyl]phenyl]-1-methyl-imidazole-4-sulfonamide (C28H33N3O5S)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C=C(OC4=O)C(CC5CC5)CC6CC6)O

InChI

InChI=1S/C28H33N3O5S/c1-31-15-25(29-16-31)37(34,35)30-22-4-2-3-20(13-22)26(19-9-10-19)27-23(32)14-24(36-28(27)33)21(11-17-5-6-17)12-18-7-8-18/h2-4,13-19,21,26,30,32H,5-12H2,1H3

InChIKey

IMXXWUHDQINZEB-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]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]+	524.22138	206.1
[M+Na]+	546.20332	206.9
[M-H]-	522.20682	215.3
[M+NH4]+	541.24792	196.7
[M+K]+	562.17726	205.0
[M+H-H2O]+	506.21136	202.3
[M+HCOO]-	568.21230	213.5
[M+CH3COO]-	582.22795	207.8
[M+Na-2H]-	544.18877	200.4
[M]+	523.21355	212.3
[M]-	523.21465	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22138

206.1

[M+Na]+

546.20332

206.9

[M-H]-

522.20682

215.3

[M+NH4]+

541.24792

196.7

[M+K]+

562.17726

205.0

[M+H-H2O]+

506.21136

202.3

[M+HCOO]-

568.21230

213.5

[M+CH3COO]-

582.22795

207.8

[M+Na-2H]-

544.18877

200.4

[M]+

523.21355

212.3

[M]-

523.21465

212.3

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

N-[3-[cyclopropyl-[6-[2-cyclopropyl-1-(cyclopropylmethyl)ethyl]-4-hydroxy-2-oxo-pyran-3-yl]methyl]phenyl]-1-methyl-imidazole-4-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe