PubChemLite - Schembl4702913 (C29H28N6O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)N=C5C=CN(C=C5)O)C)C

InChI

InChI=1S/C29H28N6O4/c1-4-35-26-23(29(37)33(3)24-6-5-12-30-27(24)35)17-20(18-31-26)11-15-39-25-8-7-21(16-19(25)2)28(36)32-22-9-13-34(38)14-10-22/h5-10,12-14,16-18,38H,4,11,15H2,1-3H3

InChIKey

XEGDRPGPOWIJBI-UHFFFAOYSA-N

Compound name

4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-N-(1-hydroxypyridin-4-ylidene)-3-methylbenzamide

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]+	525.22448	237.2
[M+Na]+	547.20642	245.6
[M-H]-	523.20992	243.9
[M+NH4]+	542.25102	237.8
[M+K]+	563.18036	243.1
[M+H-H2O]+	507.21446	222.1
[M+HCOO]-	569.21540	249.1
[M+CH3COO]-	583.23105	242.3
[M+Na-2H]-	545.19187	238.2
[M]+	524.21665	238.6
[M]-	524.21775	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.22448

237.2

[M+Na]+

547.20642

245.6

[M-H]-

523.20992

243.9

[M+NH4]+

542.25102

237.8

[M+K]+

563.18036

243.1

[M+H-H2O]+

507.21446

222.1

[M+HCOO]-

569.21540

249.1

[M+CH3COO]-

583.23105

242.3

[M+Na-2H]-

545.19187

238.2

[M]+

524.21665

238.6

[M]-

524.21775

238.6

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

Schembl4702913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe