PubChemLite - Chembl554737 (C18H21FN4O5S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1S(=O)(=O)C)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C18H21FN4O5S/c1-18(2)17-21-13(15(25)20-10-11-4-6-12(19)7-5-11)14(24)16(26)22(17)8-9-23(18)29(3,27)28/h4-7,24H,8-10H2,1-3H3,(H,20,25)

InChIKey

GPFNPLCMOSSWHU-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-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]+	425.12895	195.5
[M+Na]+	447.11089	204.6
[M-H]-	423.11439	196.8
[M+NH4]+	442.15549	204.0
[M+K]+	463.08483	199.4
[M+H-H2O]+	407.11893	186.4
[M+HCOO]-	469.11987	203.6
[M+CH3COO]-	483.13552	225.1
[M+Na-2H]-	445.09634	198.4
[M]+	424.12112	198.1
[M]-	424.12222	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.12895

195.5

[M+Na]+

447.11089

204.6

[M-H]-

423.11439

196.8

[M+NH4]+

442.15549

204.0

[M+K]+

463.08483

199.4

[M+H-H2O]+

407.11893

186.4

[M+HCOO]-

469.11987

203.6

[M+CH3COO]-

483.13552

225.1

[M+Na-2H]-

445.09634

198.4

[M]+

424.12112

198.1

[M]-

424.12222

198.1

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

Chembl554737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe