Sha 68 (C26H24FN3O3)

Structural Information

Molecular Formula

SMILES

C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)

InChIKey

SFRQIPRTNYHJHP-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

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]+	446.18746	207.5
[M+Na]+	468.16940	212.5
[M-H]-	444.17290	216.8
[M+NH4]+	463.21400	215.5
[M+K]+	484.14334	206.8
[M+H-H2O]+	428.17744	194.1
[M+HCOO]-	490.17838	221.1
[M+CH3COO]-	504.19403	214.5
[M+Na-2H]-	466.15485	207.2
[M]+	445.17963	202.9
[M]-	445.18073	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18746

207.5

[M+Na]+

468.16940

212.5

[M-H]-

444.17290

216.8

[M+NH4]+

463.21400

215.5

[M+K]+

484.14334

206.8

[M+H-H2O]+

428.17744

194.1

[M+HCOO]-

490.17838

221.1

[M+CH3COO]-

504.19403

214.5

[M+Na-2H]-

466.15485

207.2

[M]+

445.17963

202.9

[M]-

445.18073

202.9

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

Sha 68

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe