PubChemLite - Schembl13085966 (C26H34FN5O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2(CCCCC2)CN3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C26H34FN5O4/c1-28-11-14-30(15-12-28)26(9-3-2-4-10-26)18-32-24(35)22(33)21-23(34)29(13-16-31(21)25(32)36)17-19-5-7-20(27)8-6-19/h5-8,33H,2-4,9-18H2,1H3

InChIKey

JSSKGMHLDZKIAC-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	500.26678	229.0
[M+Na]+	522.24872	233.7
[M-H]-	498.25222	231.4
[M+NH4]+	517.29332	229.8
[M+K]+	538.22266	225.7
[M+H-H2O]+	482.25676	212.4
[M+HCOO]-	544.25770	230.9
[M+CH3COO]-	558.27335	231.6
[M+Na-2H]-	520.23417	224.2
[M]+	499.25895	220.5
[M]-	499.26005	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.26678

229.0

[M+Na]+

522.24872

233.7

[M-H]-

498.25222

231.4

[M+NH4]+

517.29332

229.8

[M+K]+

538.22266

225.7

[M+H-H2O]+

482.25676

212.4

[M+HCOO]-

544.25770

230.9

[M+CH3COO]-

558.27335

231.6

[M+Na-2H]-

520.23417

224.2

[M]+

499.25895

220.5

[M]-

499.26005

220.5

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

Schembl13085966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe