PubChemLite - Chembl197073 (C27H27N3O7)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C2=C1OC(=NC3=CC(=C(C=C3)OC)OC)C(=C2)C(=O)NC4=C(C=C(C=C4)OC)OC)CO

InChI

InChI=1S/C27H27N3O7/c1-15-25-19(16(14-31)13-28-15)12-20(26(32)30-21-8-7-18(33-2)11-23(21)35-4)27(37-25)29-17-6-9-22(34-3)24(10-17)36-5/h6-13,31H,14H2,1-5H3,(H,30,32)

InChIKey

LUEXQLJNLCCUML-UHFFFAOYSA-N

Compound name

N-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[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]+	506.19218	225.0
[M+Na]+	528.17412	232.3
[M-H]-	504.17762	235.7
[M+NH4]+	523.21872	229.0
[M+K]+	544.14806	230.9
[M+H-H2O]+	488.18216	211.9
[M+HCOO]-	550.18310	245.3
[M+CH3COO]-	564.19875	251.1
[M+Na-2H]-	526.15957	226.7
[M]+	505.18435	234.6
[M]-	505.18545	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19218

225.0

[M+Na]+

528.17412

232.3

[M-H]-

504.17762

235.7

[M+NH4]+

523.21872

229.0

[M+K]+

544.14806

230.9

[M+H-H2O]+

488.18216

211.9

[M+HCOO]-

550.18310

245.3

[M+CH3COO]-

564.19875

251.1

[M+Na-2H]-

526.15957

226.7

[M]+

505.18435

234.6

[M]-

505.18545

234.6

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

Chembl197073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe