PubChemLite - Schembl24855347 (C28H34FN5O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1F)[C@H]2C(=C(NC(=N2)C3=NC=CS3)CN4CCO[C@@H]5[C@H]4CN(C5)CC(C)(C)C(=O)O)C(=O)OC

InChI

InChI=1S/C28H34FN5O5S/c1-16-17(6-5-7-18(16)29)23-22(26(35)38-4)19(31-24(32-23)25-30-8-11-40-25)12-34-9-10-39-21-14-33(13-20(21)34)15-28(2,3)27(36)37/h5-8,11,20-21,23H,9-10,12-15H2,1-4H3,(H,31,32)(H,36,37)/t20-,21+,23+/m1/s1

InChIKey

ZWKSYJIYQWNGMQ-GIWBLDEGSA-N

Compound name

3-[(4aR,7aS)-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-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]+	572.23372	234.8
[M+Na]+	594.21566	238.5
[M-H]-	570.21916	239.1
[M+NH4]+	589.26026	234.1
[M+K]+	610.18960	233.9
[M+H-H2O]+	554.22370	225.5
[M+HCOO]-	616.22464	233.2
[M+CH3COO]-	630.24029	249.0
[M+Na-2H]-	592.20111	225.3
[M]+	571.22589	235.0
[M]-	571.22699	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.23372

234.8

[M+Na]+

594.21566

238.5

[M-H]-

570.21916

239.1

[M+NH4]+

589.26026

234.1

[M+K]+

610.18960

233.9

[M+H-H2O]+

554.22370

225.5

[M+HCOO]-

616.22464

233.2

[M+CH3COO]-

630.24029

249.0

[M+Na-2H]-

592.20111

225.3

[M]+

571.22589

235.0

[M]-

571.22699

235.0

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

Schembl24855347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe