PubChemLite - Schembl29725241 (C30H36FN5O6S)

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]4CN(C5)C(=O)CC(C)(C)C(=O)O

InChI

InChI=1S/C30H36FN5O6S/c1-5-41-28(38)24-20(33-26(27-32-9-12-43-27)34-25(24)18-7-6-8-19(31)17(18)2)14-35-10-11-42-22-16-36(15-21(22)35)23(37)13-30(3,4)29(39)40/h6-9,12,21-22,25H,5,10-11,13-16H2,1-4H3,(H,33,34)(H,39,40)/t21-,22+,25+/m1/s1

InChIKey

UHCRBFPCZJIONI-SLSDLSHTSA-N

Compound name

4-[(4aR,7aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethyl-4-oxobutanoic 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]+	614.24434	242.6
[M+Na]+	636.22628	244.9
[M-H]-	612.22978	246.8
[M+NH4]+	631.27088	240.0
[M+K]+	652.20022	241.1
[M+H-H2O]+	596.23432	233.7
[M+HCOO]-	658.23526	239.8
[M+CH3COO]-	672.25091	256.4
[M+Na-2H]-	634.21173	232.4
[M]+	613.23651	243.6
[M]-	613.23761	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.24434

242.6

[M+Na]+

636.22628

244.9

[M-H]-

612.22978

246.8

[M+NH4]+

631.27088

240.0

[M+K]+

652.20022

241.1

[M+H-H2O]+

596.23432

233.7

[M+HCOO]-

658.23526

239.8

[M+CH3COO]-

672.25091

256.4

[M+Na-2H]-

634.21173

232.4

[M]+

613.23651

243.6

[M]-

613.23761

243.6

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

Schembl29725241

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe