PubChemLite - Schembl13917478 (C27H27N5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CN(N=C4)CC5=CC=CC=C5)C

InChI

InChI=1S/C27H27N5O4/c1-27(2)26-30-22(23(33)25(35)32(26)12-13-36-27)24(34)28-14-19-10-6-7-11-21(19)20-15-29-31(17-20)16-18-8-4-3-5-9-18/h3-11,15,17,33H,12-14,16H2,1-2H3,(H,28,34)

InChIKey

WJJIUUBBUYFFPL-UHFFFAOYSA-N

Compound name

N-[[2-(1-benzylpyrazol-4-yl)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]+	486.21358	218.6
[M+Na]+	508.19552	225.8
[M-H]-	484.19902	226.9
[M+NH4]+	503.24012	222.1
[M+K]+	524.16946	219.8
[M+H-H2O]+	468.20356	205.2
[M+HCOO]-	530.20450	231.5
[M+CH3COO]-	544.22015	225.1
[M+Na-2H]-	506.18097	218.9
[M]+	485.20575	219.6
[M]-	485.20685	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.21358

218.6

[M+Na]+

508.19552

225.8

[M-H]-

484.19902

226.9

[M+NH4]+

503.24012

222.1

[M+K]+

524.16946

219.8

[M+H-H2O]+

468.20356

205.2

[M+HCOO]-

530.20450

231.5

[M+CH3COO]-

544.22015

225.1

[M+Na-2H]-

506.18097

218.9

[M]+

485.20575

219.6

[M]-

485.20685

219.6

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

Schembl13917478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe