Schembl2891923 (C23H27FN4O4)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CCC(CC2)N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C23H27FN4O4/c24-17-5-3-16(4-6-17)14-26-11-12-27-19(21(26)30)20(29)22(31)28(23(27)32)18-7-9-25(10-8-18)13-15-1-2-15/h3-6,15,18,29H,1-2,7-14H2

InChIKey

FMSMWLVEDONWIC-UHFFFAOYSA-N

Compound name

7-[1-(cyclopropylmethyl)piperidin-4-yl]-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]+	443.208906	220.0
[M+Na]+	465.190848	228.6
[M-H]-	441.194354	224.9
[M+NH4]+	460.235453	219.2
[M+K]+	481.164788	219.2
[M+H-H2O]+	425.198890	206.7
[M+HCOO]-	487.199831	228.4
[M+CH3COO]-	501.215481	224.8
[M+Na-2H]-	463.176296	215.8
[M]+	442.20108142	217.6
[M]-	442.20217858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.208906

220.0

[M+Na]+

465.190848

228.6

[M-H]-

441.194354

224.9

[M+NH4]+

460.235453

219.2

[M+K]+

481.164788

219.2

[M+H-H2O]+

425.198890

206.7

[M+HCOO]-

487.199831

228.4

[M+CH3COO]-

501.215481

224.8

[M+Na-2H]-

463.176296

215.8

[M]+

442.20108142

217.6

[M]-

442.20217858

217.6

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

Schembl2891923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe