PubChemLite - Schembl29725262 (C28H31ClFN5O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H31ClFN5O6S/c1-4-40-26(37)19-17(12-34-9-10-41-18-13-35(25(36)22(18)34)14-28(2,3)27(38)39)32-23(24-31-8-11-42-24)33-21(19)15-6-5-7-16(30)20(15)29/h5-8,11,18,21-22H,4,9-10,12-14H2,1-3H3,(H,32,33)(H,38,39)/t18-,21-,22-/m0/s1

InChIKey

JMEVSLJDUUYYRO-NYVOZVTQSA-N

Compound name

3-[(4aS,7aS)-4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxo-3,4a,7,7a-tetrahydro-2H-pyrrolo[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]+	620.17403	241.6
[M+Na]+	642.15597	246.3
[M-H]-	618.15947	246.4
[M+NH4]+	637.20057	240.0
[M+K]+	658.12991	241.5
[M+H-H2O]+	602.16401	232.8
[M+HCOO]-	664.16495	235.9
[M+CH3COO]-	678.18060	255.1
[M+Na-2H]-	640.14142	231.9
[M]+	619.16620	245.0
[M]-	619.16730	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.17403

241.6

[M+Na]+

642.15597

246.3

[M-H]-

618.15947

246.4

[M+NH4]+

637.20057

240.0

[M+K]+

658.12991

241.5

[M+H-H2O]+

602.16401

232.8

[M+HCOO]-

664.16495

235.9

[M+CH3COO]-

678.18060

255.1

[M+Na-2H]-

640.14142

231.9

[M]+

619.16620

245.0

[M]-

619.16730

245.0

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

Schembl29725262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe