PubChemLite - 371942-69-7 (C25H21N7O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N

InChI

InChI=1S/C25H21N7O3/c26-19-7-6-16(14-28-19)24(33)29-17-4-1-3-15(13-17)22-30-20-18-5-2-8-27-25(18)35-21(20)23(31-22)32-9-11-34-12-10-32/h1-8,13-14H,9-12H2,(H2,26,28)(H,29,33)

InChIKey

YBPIBGNBHHGLEB-UHFFFAOYSA-N

Compound name

6-amino-N-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]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]+	468.17788	211.5
[M+Na]+	490.15982	227.8
[M+NH4]+	485.20442	216.8
[M+K]+	506.13376	222.8
[M-H]-	466.16332	221.1
[M+Na-2H]-	488.14527	219.4
[M]+	467.17005	216.6
[M]-	467.17115	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17788

211.5

[M+Na]+

490.15982

227.8

[M+NH4]+

485.20442

216.8

[M+K]+

506.13376

222.8

[M-H]-

466.16332

221.1

[M+Na-2H]-

488.14527

219.4

[M]+

467.17005

216.6

[M]-

467.17115

216.6

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

371942-69-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe