PubChemLite - Schembl2900793 (C27H27FN4O5)

Structural Information

Molecular Formula

SMILES

C1CCN(C(=O)C(C1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O)CC5=CC=CC=C5

InChI

InChI=1S/C27H27FN4O5/c28-20-11-9-19(10-12-20)17-30-14-15-31-22(25(30)35)23(33)26(36)32(27(31)37)21-8-4-5-13-29(24(21)34)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,21,33H,4-5,8,13-17H2

InChIKey

MRZMRJJBELCYKI-UHFFFAOYSA-N

Compound name

7-(1-benzyl-2-oxoazepan-3-yl)-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]+	507.20381	227.9
[M+Na]+	529.18575	234.5
[M-H]-	505.18925	234.3
[M+NH4]+	524.23035	228.4
[M+K]+	545.15969	231.9
[M+H-H2O]+	489.19379	212.6
[M+HCOO]-	551.19473	235.7
[M+CH3COO]-	565.21038	232.4
[M+Na-2H]-	527.17120	223.9
[M]+	506.19598	221.6
[M]-	506.19708	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20381

227.9

[M+Na]+

529.18575

234.5

[M-H]-

505.18925

234.3

[M+NH4]+

524.23035

228.4

[M+K]+

545.15969

231.9

[M+H-H2O]+

489.19379

212.6

[M+HCOO]-

551.19473

235.7

[M+CH3COO]-

565.21038

232.4

[M+Na-2H]-

527.17120

223.9

[M]+

506.19598

221.6

[M]-

506.19708

221.6

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

Schembl2900793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe