PubChemLite - Schembl29725254 (C30H38FN5O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C(=CC=C2)F)C)C3=NC=CS3)CN4CCO[C@H]5[C@@H]4CCN(C5)CC(C)(C)C(=O)O

InChI

InChI=1S/C30H38FN5O5S/c1-5-40-28(37)24-21(15-36-12-13-41-23-16-35(11-9-22(23)36)17-30(3,4)29(38)39)33-26(27-32-10-14-42-27)34-25(24)19-7-6-8-20(31)18(19)2/h6-8,10,14,22-23,25H,5,9,11-13,15-17H2,1-4H3,(H,33,34)(H,38,39)/t22-,23+,25-/m0/s1

InChIKey

SLLRCAPYINOWKO-ARNLJNQMSA-N

Compound name

3-[(4aR,8aS)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid

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]+	600.26503	242.9
[M+Na]+	622.24697	244.8
[M-H]-	598.25047	245.4
[M+NH4]+	617.29157	238.7
[M+K]+	638.22091	239.2
[M+H-H2O]+	582.25501	231.4
[M+HCOO]-	644.25595	238.0
[M+CH3COO]-	658.27160	255.4
[M+Na-2H]-	620.23242	234.7
[M]+	599.25720	241.0
[M]-	599.25830	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.26503

242.9

[M+Na]+

622.24697

244.8

[M-H]-

598.25047

245.4

[M+NH4]+

617.29157

238.7

[M+K]+

638.22091

239.2

[M+H-H2O]+

582.25501

231.4

[M+HCOO]-

644.25595

238.0

[M+CH3COO]-

658.27160

255.4

[M+Na-2H]-

620.23242

234.7

[M]+

599.25720

241.0

[M]-

599.25830

241.0

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

Schembl29725254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe