PubChemLite - Schembl2207582 (C23H28FN7O3)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=N1)CN2CCN3C(=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F)C2CN(C)C

InChI

InChI=1S/C23H28FN7O3/c1-28(2)14-18-21-26-19(22(33)25-12-15-4-6-16(24)7-5-15)20(32)23(34)31(21)11-10-30(18)13-17-8-9-29(3)27-17/h4-9,18,32H,10-14H2,1-3H3,(H,25,33)

InChIKey

HDWQIKTUXOIEAA-UHFFFAOYSA-N

Compound name

9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[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]+	470.23103	214.8
[M+Na]+	492.21297	221.6
[M-H]-	468.21647	218.5
[M+NH4]+	487.25757	218.2
[M+K]+	508.18691	215.3
[M+H-H2O]+	452.22101	201.6
[M+HCOO]-	514.22195	227.9
[M+CH3COO]-	528.23760	243.8
[M+Na-2H]-	490.19842	212.7
[M]+	469.22320	215.6
[M]-	469.22430	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.23103

214.8

[M+Na]+

492.21297

221.6

[M-H]-

468.21647

218.5

[M+NH4]+

487.25757

218.2

[M+K]+

508.18691

215.3

[M+H-H2O]+

452.22101

201.6

[M+HCOO]-

514.22195

227.9

[M+CH3COO]-

528.23760

243.8

[M+Na-2H]-

490.19842

212.7

[M]+

469.22320

215.6

[M]-

469.22430

215.6

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

Schembl2207582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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