PubChemLite - Schembl13116890 (C28H22FN9O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC3=CC=CC=C3N2C4=CC=CC=C4)C(=O)C(=O)C5=CNC6=C5C(=CN=C6N7C=CN=N7)F

InChI

InChI=1S/C28H22FN9O2/c29-20-17-31-26(37-11-10-32-34-37)24-23(20)19(16-30-24)25(39)27(40)35-12-14-36(15-13-35)28-33-21-8-4-5-9-22(21)38(28)18-6-2-1-3-7-18/h1-11,16-17,30H,12-15H2

InChIKey

XYWOJKAGMCPNDQ-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-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]+	536.19533	216.7
[M+Na]+	558.17727	224.9
[M-H]-	534.18077	223.5
[M+NH4]+	553.22187	215.4
[M+K]+	574.15121	215.0
[M+H-H2O]+	518.18531	202.3
[M+HCOO]-	580.18625	223.9
[M+CH3COO]-	594.20190	221.3
[M+Na-2H]-	556.16272	211.1
[M]+	535.18750	215.7
[M]-	535.18860	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.19533

216.7

[M+Na]+

558.17727

224.9

[M-H]-

534.18077

223.5

[M+NH4]+

553.22187

215.4

[M+K]+

574.15121

215.0

[M+H-H2O]+

518.18531

202.3

[M+HCOO]-

580.18625

223.9

[M+CH3COO]-

594.20190

221.3

[M+Na-2H]-

556.16272

211.1

[M]+

535.18750

215.7

[M]-

535.18860

215.7

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

Schembl13116890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe