PubChemLite - Schembl2203778 (C24H25FN6O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1CN(C)C(=O)C4=CC=CC=[N+]4[O-]

InChI

InChI=1S/C24H25FN6O5/c1-28-11-12-30-21(18(28)14-29(2)23(34)17-5-3-4-10-31(17)36)27-19(20(32)24(30)35)22(33)26-13-15-6-8-16(25)9-7-15/h3-10,18,32H,11-14H2,1-2H3,(H,26,33)

InChIKey

RHLMUYSJNLITTH-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-oxidopyridin-1-ium-2-carbonyl)amino]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]+	497.19432	216.4
[M+Na]+	519.17626	220.5
[M-H]-	495.17976	219.3
[M+NH4]+	514.22086	216.3
[M+K]+	535.15020	210.2
[M+H-H2O]+	479.18430	206.9
[M+HCOO]-	541.18524	227.8
[M+CH3COO]-	555.20089	237.4
[M+Na-2H]-	517.16171	218.9
[M]+	496.18649	212.9
[M]-	496.18759	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19432

216.4

[M+Na]+

519.17626

220.5

[M-H]-

495.17976

219.3

[M+NH4]+

514.22086

216.3

[M+K]+

535.15020

210.2

[M+H-H2O]+

479.18430

206.9

[M+HCOO]-

541.18524

227.8

[M+CH3COO]-

555.20089

237.4

[M+Na-2H]-

517.16171

218.9

[M]+

496.18649

212.9

[M]-

496.18759

212.9

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

Schembl2203778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe