PubChemLite - Schembl2898869 (C24H29FN4O4)

Structural Information

Molecular Formula

SMILES

C1CCN2CCCC(C2C1)CN3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C24H29FN4O4/c25-18-8-6-16(7-9-18)14-27-12-13-28-20(22(27)31)21(30)23(32)29(24(28)33)15-17-4-3-11-26-10-2-1-5-19(17)26/h6-9,17,19,30H,1-5,10-15H2

InChIKey

ZTZVKPWZNYBZMH-UHFFFAOYSA-N

Compound name

7-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-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]+	457.22458	215.8
[M+Na]+	479.20652	221.2
[M-H]-	455.21002	217.5
[M+NH4]+	474.25112	219.2
[M+K]+	495.18046	213.2
[M+H-H2O]+	439.21456	200.9
[M+HCOO]-	501.21550	219.5
[M+CH3COO]-	515.23115	219.8
[M+Na-2H]-	477.19197	212.6
[M]+	456.21675	208.5
[M]-	456.21785	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22458

215.8

[M+Na]+

479.20652

221.2

[M-H]-

455.21002

217.5

[M+NH4]+

474.25112

219.2

[M+K]+

495.18046

213.2

[M+H-H2O]+

439.21456

200.9

[M+HCOO]-

501.21550

219.5

[M+CH3COO]-

515.23115

219.8

[M+Na-2H]-

477.19197

212.6

[M]+

456.21675

208.5

[M]-

456.21785

208.5

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

Schembl2898869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe