PubChemLite - Schembl12215249 (C25H20N10O3)

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#N

InChI

InChI=1S/C25H20N10O3/c1-38-18-12-28-24(35-14-31-19(10-26)32-35)21-20(18)16(11-27-21)22(36)25(37)34-8-6-33(7-9-34)23-15-4-2-3-5-17(15)29-13-30-23/h2-5,11-14,27H,6-9H2,1H3

InChIKey

ZENQEBIXKWMAND-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-carbonitrile

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]+	509.17928	208.0
[M+Na]+	531.16122	216.4
[M-H]-	507.16472	206.6
[M+NH4]+	526.20582	204.4
[M+K]+	547.13516	205.5
[M+H-H2O]+	491.16926	186.6
[M+HCOO]-	553.17020	211.3
[M+CH3COO]-	567.18585	210.1
[M+Na-2H]-	529.14667	205.5
[M]+	508.17145	202.5
[M]-	508.17255	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.17928

208.0

[M+Na]+

531.16122

216.4

[M-H]-

507.16472

206.6

[M+NH4]+

526.20582

204.4

[M+K]+

547.13516

205.5

[M+H-H2O]+

491.16926

186.6

[M+HCOO]-

553.17020

211.3

[M+CH3COO]-

567.18585

210.1

[M+Na-2H]-

529.14667

205.5

[M]+

508.17145

202.5

[M]-

508.17255

202.5

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

Schembl12215249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe