Schembl13917464 (C26H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC=CC5=C4N=CC=C5)C

InChI

InChI=1S/C26H24N4O4/c1-26(2)25-29-21(22(31)24(33)30(25)13-14-34-26)23(32)28-15-17-7-3-4-10-18(17)19-11-5-8-16-9-6-12-27-20(16)19/h3-12,31H,13-15H2,1-2H3,(H,28,32)

InChIKey

JYFWMBFNVWHDJL-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[(2-quinolin-8-ylphenyl)methyl]-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]+	457.187026	213.4
[M+Na]+	479.168968	221.3
[M-H]-	455.172474	220.2
[M+NH4]+	474.213573	218.7
[M+K]+	495.142908	215.7
[M+H-H2O]+	439.177010	199.6
[M+HCOO]-	501.177951	225.3
[M+CH3COO]-	515.193601	220.2
[M+Na-2H]-	477.154416	217.7
[M]+	456.17920142	213.9
[M]-	456.18029858	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.187026

213.4

[M+Na]+

479.168968

221.3

[M-H]-

455.172474

220.2

[M+NH4]+

474.213573

218.7

[M+K]+

495.142908

215.7

[M+H-H2O]+

439.177010

199.6

[M+HCOO]-

501.177951

225.3

[M+CH3COO]-

515.193601

220.2

[M+Na-2H]-

477.154416

217.7

[M]+

456.17920142

213.9

[M]-

456.18029858

213.9

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

Schembl13917464

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe