PubChemLite - Schembl29725264 (C28H31F2N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1F)F)[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/C28H31F2N5O6S/c1-14-15(5-6-16(29)20(14)30)21-19(26(37)40-4)17(32-23(33-21)24-31-7-10-42-24)11-34-8-9-41-18-12-35(25(36)22(18)34)13-28(2,3)27(38)39/h5-7,10,18,21-22H,8-9,11-13H2,1-4H3,(H,32,33)(H,38,39)/t18-,21-,22-/m0/s1

InChIKey

QTBWTUMHBPFOHR-NYVOZVTQSA-N

Compound name

3-[(4aS,7aS)-4-[[(4S)-4-(3,4-difluoro-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]+	604.20358	241.2
[M+Na]+	626.18552	246.3
[M-H]-	602.18902	245.0
[M+NH4]+	621.23012	239.4
[M+K]+	642.15946	241.5
[M+H-H2O]+	586.19356	231.8
[M+HCOO]-	648.19450	238.8
[M+CH3COO]-	662.21015	255.9
[M+Na-2H]-	624.17097	230.5
[M]+	603.19575	242.1
[M]-	603.19685	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.20358

241.2

[M+Na]+

626.18552

246.3

[M-H]-

602.18902

245.0

[M+NH4]+

621.23012

239.4

[M+K]+

642.15946

241.5

[M+H-H2O]+

586.19356

231.8

[M+HCOO]-

648.19450

238.8

[M+CH3COO]-

662.21015

255.9

[M+Na-2H]-

624.17097

230.5

[M]+

603.19575

242.1

[M]-

603.19685

242.1

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

Schembl29725264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe