PubChemLite - Schembl13085964 (C25H35FN4O4)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCCN1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC=C(C=C3)F)O

InChI

InChI=1S/C25H35FN4O4/c1-3-5-12-27(13-6-4-2)14-7-15-30-24(33)22(31)21-23(32)28(16-17-29(21)25(30)34)18-19-8-10-20(26)11-9-19/h8-11,31H,3-7,12-18H2,1-2H3

InChIKey

UZBYVWOINOUSNN-UHFFFAOYSA-N

Compound name

7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-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]+	475.27150	219.1
[M+Na]+	497.25344	225.3
[M-H]-	473.25694	220.5
[M+NH4]+	492.29804	223.8
[M+K]+	513.22738	219.0
[M+H-H2O]+	457.26148	206.2
[M+HCOO]-	519.26242	232.3
[M+CH3COO]-	533.27807	244.4
[M+Na-2H]-	495.23889	216.4
[M]+	474.26367	223.1
[M]-	474.26477	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.27150

219.1

[M+Na]+

497.25344

225.3

[M-H]-

473.25694

220.5

[M+NH4]+

492.29804

223.8

[M+K]+

513.22738

219.0

[M+H-H2O]+

457.26148

206.2

[M+HCOO]-

519.26242

232.3

[M+CH3COO]-

533.27807

244.4

[M+Na-2H]-

495.23889

216.4

[M]+

474.26367

223.1

[M]-

474.26477

223.1

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

Schembl13085964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe