PubChemLite - Schembl2900634 (C27H29FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCN(C)C(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C27H29FN4O5/c1-17(2)31-26(36)23(33)22-25(35)30(15-18-9-11-20(28)12-10-18)16-21(32(22)27(31)37)13-14-29(3)24(34)19-7-5-4-6-8-19/h4-12,17,21,33H,13-16H2,1-3H3

InChIKey

KOEWIUCQQUOVHM-UHFFFAOYSA-N

Compound name

N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylbenzamide

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]+	509.21948	223.7
[M+Na]+	531.20142	230.2
[M-H]-	507.20492	229.0
[M+NH4]+	526.24602	226.1
[M+K]+	547.17536	224.9
[M+H-H2O]+	491.20946	210.0
[M+HCOO]-	553.21040	235.5
[M+CH3COO]-	567.22605	250.7
[M+Na-2H]-	529.18687	219.9
[M]+	508.21165	225.5
[M]-	508.21275	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.21948

223.7

[M+Na]+

531.20142

230.2

[M-H]-

507.20492

229.0

[M+NH4]+

526.24602

226.1

[M+K]+

547.17536

224.9

[M+H-H2O]+

491.20946

210.0

[M+HCOO]-

553.21040

235.5

[M+CH3COO]-

567.22605

250.7

[M+Na-2H]-

529.18687

219.9

[M]+

508.21165

225.5

[M]-

508.21275

225.5

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

Schembl2900634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe