PubChemLite - Neoxaline (C23H25N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O

InChI

InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+

InChIKey

HHLNXXASUKFCCX-LICLKQGHSA-N

Compound name

(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione

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]+	436.19792	200.9
[M+Na]+	458.17986	208.6
[M+NH4]+	453.22446	206.7
[M+K]+	474.15380	207.2
[M-H]-	434.18336	198.7
[M+Na-2H]-	456.16531	202.2
[M]+	435.19009	201.1
[M]-	435.19119	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.19792

200.9

[M+Na]+

458.17986

208.6

[M+NH4]+

453.22446

206.7

[M+K]+

474.15380

207.2

[M-H]-

434.18336

198.7

[M+Na-2H]-

456.16531

202.2

[M]+

435.19009

201.1

[M]-

435.19119

201.1

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

Neoxaline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe