PubChemLite - Schembl24854921 (C28H33ClFN5O5S)

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

InChI

InChI=1S/C28H33ClFN5O5S/c1-4-39-26(36)21-18(12-35-9-10-40-20-14-34(13-19(20)35)15-28(2,3)27(37)38)32-24(25-31-8-11-41-25)33-23(21)16-6-5-7-17(30)22(16)29/h5-8,11,19-20,23H,4,9-10,12-15H2,1-3H3,(H,32,33)(H,37,38)/t19-,20+,23+/m1/s1

InChIKey

XRDQEYSWYXCOHI-QTEQDKRBSA-N

Compound name

3-[(4aR,7aS)-4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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-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]+	606.19478	239.0
[M+Na]+	628.17672	243.2
[M-H]-	604.18022	243.3
[M+NH4]+	623.22132	237.9
[M+K]+	644.15066	238.0
[M+H-H2O]+	588.18476	229.7
[M+HCOO]-	650.18570	233.0
[M+CH3COO]-	664.20135	241.8
[M+Na-2H]-	626.16217	229.4
[M]+	605.18695	241.3
[M]-	605.18805	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.19478

239.0

[M+Na]+

628.17672

243.2

[M-H]-

604.18022

243.3

[M+NH4]+

623.22132

237.9

[M+K]+

644.15066

238.0

[M+H-H2O]+

588.18476

229.7

[M+HCOO]-

650.18570

233.0

[M+CH3COO]-

664.20135

241.8

[M+Na-2H]-

626.16217

229.4

[M]+

605.18695

241.3

[M]-

605.18805

241.3

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

Schembl24854921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe