PubChemLite - Schembl1763252 (C26H26N8O5)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H26N8O5/c1-3-27-24(36)22-30-15-34(31-22)23-20-19(18(39-2)14-29-23)17(13-28-20)21(35)26(38)33-11-9-32(10-12-33)25(37)16-7-5-4-6-8-16/h4-8,13-15,28H,3,9-12H2,1-2H3,(H,27,36)

InChIKey

WPTWLZSZCAPOJL-UHFFFAOYSA-N

Compound name

1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-ethyl-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]+	531.20992	218.3
[M+Na]+	553.19186	222.1
[M-H]-	529.19536	223.5
[M+NH4]+	548.23646	216.6
[M+K]+	569.16580	216.8
[M+H-H2O]+	513.19990	205.9
[M+HCOO]-	575.20084	227.2
[M+CH3COO]-	589.21649	222.5
[M+Na-2H]-	551.17731	214.1
[M]+	530.20209	218.4
[M]-	530.20319	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.20992

218.3

[M+Na]+

553.19186

222.1

[M-H]-

529.19536

223.5

[M+NH4]+

548.23646

216.6

[M+K]+

569.16580

216.8

[M+H-H2O]+

513.19990

205.9

[M+HCOO]-

575.20084

227.2

[M+CH3COO]-

589.21649

222.5

[M+Na-2H]-

551.17731

214.1

[M]+

530.20209

218.4

[M]-

530.20319

218.4

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

Schembl1763252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe