PubChemLite - Schembl12215260 (C25H22N10O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=NC5=CC=CC=C54)N6C=NC(=N6)C(=O)N

InChI

InChI=1S/C25H22N10O4/c1-39-17-11-28-24(35-13-31-22(32-35)21(26)37)19-18(17)15(10-27-19)20(36)25(38)34-8-6-33(7-9-34)23-14-4-2-3-5-16(14)29-12-30-23/h2-5,10-13,27H,6-9H2,1H3,(H2,26,37)

InChIKey

ICSOGZANGQFYIH-UHFFFAOYSA-N

Compound name

1-[4-methoxy-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide

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]+	527.18984	216.0
[M+Na]+	549.17178	223.2
[M-H]-	525.17528	220.4
[M+NH4]+	544.21638	212.9
[M+K]+	565.14572	215.4
[M+H-H2O]+	509.17982	203.2
[M+HCOO]-	571.18076	223.3
[M+CH3COO]-	585.19641	220.2
[M+Na-2H]-	547.15723	214.7
[M]+	526.18201	216.4
[M]-	526.18311	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.18984

216.0

[M+Na]+

549.17178

223.2

[M-H]-

525.17528

220.4

[M+NH4]+

544.21638

212.9

[M+K]+

565.14572

215.4

[M+H-H2O]+

509.17982

203.2

[M+HCOO]-

571.18076

223.3

[M+CH3COO]-

585.19641

220.2

[M+Na-2H]-

547.15723

214.7

[M]+

526.18201

216.4

[M]-

526.18311

216.4

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

Schembl12215260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe