PubChemLite - Schembl12215236 (C25H23N9O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23N9O4/c1-14-28-13-34(31-14)23-20-19(18(38-2)12-27-23)17(11-26-20)21(35)25(37)33-9-7-32(8-10-33)22-15-5-3-4-6-16(15)24(36)30-29-22/h3-6,11-13,26H,7-10H2,1-2H3,(H,30,36)

InChIKey

ILEHZLAWJHCYMU-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-oxo-3H-phthalazin-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]+	514.19458	219.7
[M+Na]+	536.17652	228.6
[M-H]-	512.18002	223.2
[M+NH4]+	531.22112	217.2
[M+K]+	552.15046	219.3
[M+H-H2O]+	496.18456	206.8
[M+HCOO]-	558.18550	225.7
[M+CH3COO]-	572.20115	224.0
[M+Na-2H]-	534.16197	216.9
[M]+	513.18675	220.5
[M]-	513.18785	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.19458

219.7

[M+Na]+

536.17652

228.6

[M-H]-

512.18002

223.2

[M+NH4]+

531.22112

217.2

[M+K]+

552.15046

219.3

[M+H-H2O]+

496.18456

206.8

[M+HCOO]-

558.18550

225.7

[M+CH3COO]-

572.20115

224.0

[M+Na-2H]-

534.16197

216.9

[M]+

513.18675

220.5

[M]-

513.18785

220.5

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

Schembl12215236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe