PubChemLite - Schembl6700539 (C28H32ClN3O6S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)CSCC(CO)O

InChI

InChI=1S/C28H32ClN3O6S/c29-20-3-1-18(2-4-20)11-30-28(36)24-14-32-13-22(17-39-16-21(34)15-33)38-25-10-19(9-23(26(25)32)27(24)35)12-31-5-7-37-8-6-31/h1-4,9-10,14,21-22,33-34H,5-8,11-13,15-17H2,(H,30,36)

InChIKey

OWIMMPWRWNSINN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroxypropylsulfanylmethyl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

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]+	574.17732	229.6
[M+Na]+	596.15926	231.7
[M-H]-	572.16276	234.1
[M+NH4]+	591.20386	229.1
[M+K]+	612.13320	228.1
[M+H-H2O]+	556.16730	219.2
[M+HCOO]-	618.16824	226.7
[M+CH3COO]-	632.18389	232.8
[M+Na-2H]-	594.14471	228.9
[M]+	573.16949	234.0
[M]-	573.17059	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.17732

229.6

[M+Na]+

596.15926

231.7

[M-H]-

572.16276

234.1

[M+NH4]+

591.20386

229.1

[M+K]+

612.13320

228.1

[M+H-H2O]+

556.16730

219.2

[M+HCOO]-

618.16824

226.7

[M+CH3COO]-

632.18389

232.8

[M+Na-2H]-

594.14471

228.9

[M]+

573.16949

234.0

[M]-

573.17059

234.0

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

Schembl6700539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe