PubChemLite - Schembl13917540 (C25H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)CC#N)C

InChI

InChI=1S/C25H24N4O4/c1-25(2)24-28-20(21(30)23(32)29(24)13-14-33-25)22(31)27-15-18-5-3-4-6-19(18)17-9-7-16(8-10-17)11-12-26/h3-10,30H,11,13-15H2,1-2H3,(H,27,31)

InChIKey

ZDDVGWZFOJLQKZ-UHFFFAOYSA-N

Compound name

N-[[2-[4-(cyanomethyl)phenyl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	445.18703	211.7
[M+Na]+	467.16897	221.3
[M-H]-	443.17247	216.1
[M+NH4]+	462.21357	217.1
[M+K]+	483.14291	213.4
[M+H-H2O]+	427.17701	193.7
[M+HCOO]-	489.17795	222.7
[M+CH3COO]-	503.19360	217.4
[M+Na-2H]-	465.15442	212.7
[M]+	444.17920	207.0
[M]-	444.18030	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18703

211.7

[M+Na]+

467.16897

221.3

[M-H]-

443.17247

216.1

[M+NH4]+

462.21357

217.1

[M+K]+

483.14291

213.4

[M+H-H2O]+

427.17701

193.7

[M+HCOO]-

489.17795

222.7

[M+CH3COO]-

503.19360

217.4

[M+Na-2H]-

465.15442

212.7

[M]+

444.17920

207.0

[M]-

444.18030

207.0

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

Schembl13917540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe