PubChemLite - Oprea1_581201 (C30H25N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C(=NC=C3CO)C)OC2=NC4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C30H25N3O4/c1-19-8-10-22(11-9-19)32-29(35)27-16-26-21(18-34)17-31-20(2)28(26)37-30(27)33-23-12-14-25(15-13-23)36-24-6-4-3-5-7-24/h3-17,34H,18H2,1-2H3,(H,32,35)

InChIKey

GAWJFMAKAVNPCJ-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-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]+	492.19178	223.5
[M+Na]+	514.17372	229.9
[M-H]-	490.17722	236.2
[M+NH4]+	509.21832	227.2
[M+K]+	530.14766	224.7
[M+H-H2O]+	474.18176	209.5
[M+HCOO]-	536.18270	243.4
[M+CH3COO]-	550.19835	231.0
[M+Na-2H]-	512.15917	226.9
[M]+	491.18395	226.2
[M]-	491.18505	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.19178

223.5

[M+Na]+

514.17372

229.9

[M-H]-

490.17722

236.2

[M+NH4]+

509.21832

227.2

[M+K]+

530.14766

224.7

[M+H-H2O]+

474.18176

209.5

[M+HCOO]-

536.18270

243.4

[M+CH3COO]-

550.19835

231.0

[M+Na-2H]-

512.15917

226.9

[M]+

491.18395

226.2

[M]-

491.18505

226.2

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

Oprea1_581201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe