PubChemLite - Schembl2898068 (C24H26FN3O5)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)C34CC5CC(C3)CC(C5)(C4)O)O)C(=O)N1CC6=CC=C(C=C6)F

InChI

InChI=1S/C24H26FN3O5/c25-17-3-1-14(2-4-17)12-26-5-6-27-18(20(26)30)19(29)21(31)28(22(27)32)23-8-15-7-16(9-23)11-24(33,10-15)13-23/h1-4,15-16,29,33H,5-13H2

InChIKey

SHMLNEPRWSTTPR-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-1-adamantyl)-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]+	456.19292	203.5
[M+Na]+	478.17486	207.5
[M-H]-	454.17836	198.1
[M+NH4]+	473.21946	215.8
[M+K]+	494.14880	201.5
[M+H-H2O]+	438.18290	188.1
[M+HCOO]-	500.18384	198.7
[M+CH3COO]-	514.19949	206.4
[M+Na-2H]-	476.16031	209.5
[M]+	455.18509	202.5
[M]-	455.18619	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.19292

203.5

[M+Na]+

478.17486

207.5

[M-H]-

454.17836

198.1

[M+NH4]+

473.21946

215.8

[M+K]+

494.14880

201.5

[M+H-H2O]+

438.18290

188.1

[M+HCOO]-

500.18384

198.7

[M+CH3COO]-

514.19949

206.4

[M+Na-2H]-

476.16031

209.5

[M]+

455.18509

202.5

[M]-

455.18619

202.5

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

Schembl2898068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe