PubChemLite - Schembl12215237 (C24H20FN9O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2C(=N1)N3CCN(CC3)C(=O)C(=O)C4=CNC5=C4C(=CN=C5N6C=CN=N6)F

InChI

InChI=1S/C24H20FN9O2/c1-14-29-18-5-3-2-4-15(18)22(30-14)32-8-10-33(11-9-32)24(36)21(35)16-12-26-20-19(16)17(25)13-27-23(20)34-7-6-28-31-34/h2-7,12-13,26H,8-11H2,1H3

InChIKey

OCPNBOZYLIOKCS-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-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]+	486.17968	213.8
[M+Na]+	508.16162	223.4
[M-H]-	484.16512	216.7
[M+NH4]+	503.20622	213.0
[M+K]+	524.13556	213.1
[M+H-H2O]+	468.16966	199.2
[M+HCOO]-	530.17060	220.1
[M+CH3COO]-	544.18625	218.5
[M+Na-2H]-	506.14707	211.4
[M]+	485.17185	212.9
[M]-	485.17295	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.17968

213.8

[M+Na]+

508.16162

223.4

[M-H]-

484.16512

216.7

[M+NH4]+

503.20622

213.0

[M+K]+

524.13556

213.1

[M+H-H2O]+

468.16966

199.2

[M+HCOO]-

530.17060

220.1

[M+CH3COO]-

544.18625

218.5

[M+Na-2H]-

506.14707

211.4

[M]+

485.17185

212.9

[M]-

485.17295

212.9

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

Schembl12215237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe