PubChemLite - Schembl7395596 (C29H35N3O5S)

Structural Information

Molecular Formula

SMILES

CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,31,33H,4-5,14-16,18H2,1-3H3/t24-,29-/m1/s1

InChIKey

LRGGJJZCDSKECU-FUFSCUOVSA-N

Compound name

N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-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]+	538.23702	229.4
[M+Na]+	560.21896	233.9
[M-H]-	536.22246	238.5
[M+NH4]+	555.26356	233.3
[M+K]+	576.19290	229.2
[M+H-H2O]+	520.22700	219.4
[M+HCOO]-	582.22794	239.4
[M+CH3COO]-	596.24359	245.8
[M+Na-2H]-	558.20441	227.8
[M]+	537.22919	233.8
[M]-	537.23029	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.23702

229.4

[M+Na]+

560.21896

233.9

[M-H]-

536.22246

238.5

[M+NH4]+

555.26356

233.3

[M+K]+

576.19290

229.2

[M+H-H2O]+

520.22700

219.4

[M+HCOO]-

582.22794

239.4

[M+CH3COO]-

596.24359

245.8

[M+Na-2H]-

558.20441

227.8

[M]+

537.22919

233.8

[M]-

537.23029

233.8

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

Schembl7395596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe