PubChemLite - Schembl12215239 (C25H23N9O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23N9O3/c1-15-29-18-6-4-3-5-16(18)23(30-15)32-9-11-33(12-10-32)25(36)22(35)17-13-26-21-20(17)19(37-2)14-27-24(21)34-8-7-28-31-34/h3-8,13-14,26H,9-12H2,1-2H3

InChIKey

KGFANBHICMDXHR-UHFFFAOYSA-N

Compound name

1-[4-methoxy-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]+	498.19966	216.7
[M+Na]+	520.18160	225.3
[M-H]-	496.18510	220.7
[M+NH4]+	515.22620	215.3
[M+K]+	536.15554	216.3
[M+H-H2O]+	480.18964	202.9
[M+HCOO]-	542.19058	223.8
[M+CH3COO]-	556.20623	221.4
[M+Na-2H]-	518.16705	214.6
[M]+	497.19183	217.9
[M]-	497.19293	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19966

216.7

[M+Na]+

520.18160

225.3

[M-H]-

496.18510

220.7

[M+NH4]+

515.22620

215.3

[M+K]+

536.15554

216.3

[M+H-H2O]+

480.18964

202.9

[M+HCOO]-

542.19058

223.8

[M+CH3COO]-

556.20623

221.4

[M+Na-2H]-

518.16705

214.6

[M]+

497.19183

217.9

[M]-

497.19293

217.9

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

Schembl12215239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe