PubChemLite - Schembl2900167 (C24H30FN5O3S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCC2CN(C(=O)C3=C(C(=O)N(C(=S)N23)C4CC4)O)CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H30FN5O3S/c1-26-10-12-27(13-11-26)9-8-19-15-28(14-16-2-4-17(25)5-3-16)22(32)20-21(31)23(33)30(18-6-7-18)24(34)29(19)20/h2-5,18-19,31H,6-15H2,1H3

InChIKey

FFOUALRMXXPOPG-UHFFFAOYSA-N

Compound name

7-cyclopropyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethyl]-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

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]+	488.21263	229.2
[M+Na]+	510.19457	238.1
[M-H]-	486.19807	232.4
[M+NH4]+	505.23917	226.3
[M+K]+	526.16851	226.9
[M+H-H2O]+	470.20261	216.8
[M+HCOO]-	532.20355	231.6
[M+CH3COO]-	546.21920	232.6
[M+Na-2H]-	508.18002	222.1
[M]+	487.20480	228.8
[M]-	487.20590	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21263

229.2

[M+Na]+

510.19457

238.1

[M-H]-

486.19807

232.4

[M+NH4]+

505.23917

226.3

[M+K]+

526.16851

226.9

[M+H-H2O]+

470.20261

216.8

[M+HCOO]-

532.20355

231.6

[M+CH3COO]-

546.21920

232.6

[M+Na-2H]-

508.18002

222.1

[M]+

487.20480

228.8

[M]-

487.20590

228.8

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

Schembl2900167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe