PubChemLite - Schembl13917507 (C24H26N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N4O4/c1-24(2)23-27-19(20(29)22(31)28(23)11-12-32-24)21(30)26-14-17-5-3-4-6-18(17)16-9-7-15(13-25)8-10-16/h3-10,29H,11-14,25H2,1-2H3,(H,26,30)

InChIKey

IQTYDSIBGJGFRW-UHFFFAOYSA-N

Compound name

N-[[2-[4-(aminomethyl)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]+	435.20268	208.1
[M+Na]+	457.18462	215.0
[M-H]-	433.18812	215.1
[M+NH4]+	452.22922	214.7
[M+K]+	473.15856	210.4
[M+H-H2O]+	417.19266	196.3
[M+HCOO]-	479.19360	223.2
[M+CH3COO]-	493.20925	215.5
[M+Na-2H]-	455.17007	210.5
[M]+	434.19485	207.7
[M]-	434.19595	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20268

208.1

[M+Na]+

457.18462

215.0

[M-H]-

433.18812

215.1

[M+NH4]+

452.22922

214.7

[M+K]+

473.15856

210.4

[M+H-H2O]+

417.19266

196.3

[M+HCOO]-

479.19360

223.2

[M+CH3COO]-

493.20925

215.5

[M+Na-2H]-

455.17007

210.5

[M]+

434.19485

207.7

[M]-

434.19595

207.7

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

Schembl13917507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe