PubChemLite - Schembl29725256 (C28H32FN5O6S)

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]4C(=O)N(C5)CC(C)(C)C(=O)O)C(=O)OC

InChI

InChI=1S/C28H32FN5O6S/c1-15-16(6-5-7-17(15)29)21-20(26(36)39-4)18(31-23(32-21)24-30-8-11-41-24)12-33-9-10-40-19-13-34(25(35)22(19)33)14-28(2,3)27(37)38/h5-8,11,19,21-22H,9-10,12-14H2,1-4H3,(H,31,32)(H,37,38)/t19-,21-,22-/m0/s1

InChIKey

IVDAQWBPOJBIDG-BVSLBCMMSA-N

Compound name

3-[(4aS,7aS)-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-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]+	586.21303	237.6
[M+Na]+	608.19497	241.8
[M-H]-	584.19847	242.3
[M+NH4]+	603.23957	236.3
[M+K]+	624.16891	237.5
[M+H-H2O]+	568.20301	228.7
[M+HCOO]-	630.20395	236.2
[M+CH3COO]-	644.21960	252.1
[M+Na-2H]-	606.18042	228.0
[M]+	585.20520	238.8
[M]-	585.20630	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.21303

237.6

[M+Na]+

608.19497

241.8

[M-H]-

584.19847

242.3

[M+NH4]+

603.23957

236.3

[M+K]+

624.16891

237.5

[M+H-H2O]+

568.20301

228.7

[M+HCOO]-

630.20395

236.2

[M+CH3COO]-

644.21960

252.1

[M+Na-2H]-

606.18042

228.0

[M]+

585.20520

238.8

[M]-

585.20630

238.8

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

Schembl29725256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe