CID 4603023

Chembl199356

Structural Information

Molecular Formula
C24H20IN3O3
SMILES
CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C(=NC=C3CO)C)OC2=NC4=CC=CC=C4I
InChI
InChI=1S/C24H20IN3O3/c1-14-7-9-17(10-8-14)27-23(30)19-11-18-16(13-29)12-26-15(2)22(18)31-24(19)28-21-6-4-3-5-20(21)25/h3-12,29H,13H2,1-2H3,(H,27,30)
InChIKey
WFAWMZUZLOQEPA-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-2-(2-iodophenyl)imino-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.05493 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.06221 214.7
[M+Na]+ 548.04415 215.5
[M-H]- 524.04765 217.1
[M+NH4]+ 543.08875 217.8
[M+K]+ 564.01809 216.4
[M+H-H2O]+ 508.05219 199.2
[M+HCOO]- 570.05313 230.1
[M+CH3COO]- 584.06878 219.2
[M+Na-2H]- 546.02960 206.6
[M]+ 525.05438 214.0
[M]- 525.05548 214.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.