PubChemLite - Chembl550051 (C23H30FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CCN3CCOCC3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C23H30FN5O4/c1-23(2)22-26-18(20(31)25-15-16-3-5-17(24)6-4-16)19(30)21(32)29(22)10-9-28(23)8-7-27-11-13-33-14-12-27/h3-6,30H,7-15H2,1-2H3,(H,25,31)

InChIKey

RRWKTKIOQUKLPC-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(2-morpholin-4-ylethyl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

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]+	460.23546	214.8
[M+Na]+	482.21740	220.1
[M-H]-	458.22090	217.1
[M+NH4]+	477.26200	217.9
[M+K]+	498.19134	215.0
[M+H-H2O]+	442.22544	200.9
[M+HCOO]-	504.22638	221.7
[M+CH3COO]-	518.24203	235.3
[M+Na-2H]-	480.20285	214.4
[M]+	459.22763	211.3
[M]-	459.22873	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.23546

214.8

[M+Na]+

482.21740

220.1

[M-H]-

458.22090

217.1

[M+NH4]+

477.26200

217.9

[M+K]+

498.19134

215.0

[M+H-H2O]+

442.22544

200.9

[M+HCOO]-

504.22638

221.7

[M+CH3COO]-

518.24203

235.3

[M+Na-2H]-

480.20285

214.4

[M]+

459.22763

211.3

[M]-

459.22873

211.3

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

Chembl550051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe