PubChemLite - Schembl12215235 (C26H25N9O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C5=NN=C(C6=CC=CC=C65)OC)OC

InChI

InChI=1S/C26H25N9O4/c1-15-29-14-35(32-15)24-21-20(19(38-2)13-28-24)18(12-27-21)22(36)26(37)34-10-8-33(9-11-34)23-16-6-4-5-7-17(16)25(39-3)31-30-23/h4-7,12-14,27H,8-11H2,1-3H3

InChIKey

FQTAEHKPLQSWCN-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione

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]+	528.21022	223.7
[M+Na]+	550.19216	232.2
[M-H]-	526.19566	228.0
[M+NH4]+	545.23676	221.2
[M+K]+	566.16610	223.9
[M+H-H2O]+	510.20020	210.0
[M+HCOO]-	572.20114	230.5
[M+CH3COO]-	586.21679	228.0
[M+Na-2H]-	548.17761	220.7
[M]+	527.20239	226.7
[M]-	527.20349	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.21022

223.7

[M+Na]+

550.19216

232.2

[M-H]-

526.19566

228.0

[M+NH4]+

545.23676

221.2

[M+K]+

566.16610

223.9

[M+H-H2O]+

510.20020

210.0

[M+HCOO]-

572.20114

230.5

[M+CH3COO]-

586.21679

228.0

[M+Na-2H]-

548.17761

220.7

[M]+

527.20239

226.7

[M]-

527.20349

226.7

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

Schembl12215235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe