PubChemLite - Schembl2897816 (C25H26FN3O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)COCC3=CC=CC=C3)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C25H26FN3O5/c1-16(2)28-24(32)22(30)21-23(31)27(12-17-8-10-19(26)11-9-17)13-20(29(21)25(28)33)15-34-14-18-6-4-3-5-7-18/h3-11,16,20,30H,12-15H2,1-2H3

InChIKey

GYNGFUQPKLJMAV-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(phenylmethoxymethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	468.19292	214.8
[M+Na]+	490.17486	223.1
[M-H]-	466.17836	219.0
[M+NH4]+	485.21946	218.8
[M+K]+	506.14880	216.5
[M+H-H2O]+	450.18290	201.3
[M+HCOO]-	512.18384	226.5
[M+CH3COO]-	526.19949	237.0
[M+Na-2H]-	488.16031	212.6
[M]+	467.18509	216.6
[M]-	467.18619	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19292

214.8

[M+Na]+

490.17486

223.1

[M-H]-

466.17836

219.0

[M+NH4]+

485.21946

218.8

[M+K]+

506.14880

216.5

[M+H-H2O]+

450.18290

201.3

[M+HCOO]-

512.18384

226.5

[M+CH3COO]-

526.19949

237.0

[M+Na-2H]-

488.16031

212.6

[M]+

467.18509

216.6

[M]-

467.18619

216.6

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

Schembl2897816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe