PubChemLite - Schembl2898478 (C24H26FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26FN3O4/c25-18-3-1-14(2-4-18)13-26-5-6-27-19(21(26)30)20(29)22(31)28(23(27)32)24-10-15-7-16(11-24)9-17(8-15)12-24/h1-4,15-17,29H,5-13H2

InChIKey

OIXWBYNHQOXTIZ-UHFFFAOYSA-N

Compound name

7-(1-adamantyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-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]+	440.19801	200.2
[M+Na]+	462.17995	203.4
[M-H]-	438.18345	195.7
[M+NH4]+	457.22455	211.8
[M+K]+	478.15389	197.0
[M+H-H2O]+	422.18799	185.0
[M+HCOO]-	484.18893	196.8
[M+CH3COO]-	498.20458	203.3
[M+Na-2H]-	460.16540	205.0
[M]+	439.19018	198.6
[M]-	439.19128	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.19801

200.2

[M+Na]+

462.17995

203.4

[M-H]-

438.18345

195.7

[M+NH4]+

457.22455

211.8

[M+K]+

478.15389

197.0

[M+H-H2O]+

422.18799

185.0

[M+HCOO]-

484.18893

196.8

[M+CH3COO]-

498.20458

203.3

[M+Na-2H]-

460.16540

205.0

[M]+

439.19018

198.6

[M]-

439.19128

198.6

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

Schembl2898478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe