PubChemLite - Schembl2629159 (C26H27N7O6S)

Structural Information

Molecular Formula

SMILES

CCCS(=O)(=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/C26H27N7O6S/c1-3-13-40(37,38)26-29-16-33(30-26)23-21-20(19(39-2)15-28-23)18(14-27-21)22(34)25(36)32-11-9-31(10-12-32)24(35)17-7-5-4-6-8-17/h4-8,14-16,27H,3,9-13H2,1-2H3

InChIKey

DECVPDLZOJSWMZ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propylsulfonyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-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]+	566.18168	227.8
[M+Na]+	588.16362	233.6
[M-H]-	564.16712	233.1
[M+NH4]+	583.20822	226.0
[M+K]+	604.13756	228.2
[M+H-H2O]+	548.17166	218.2
[M+HCOO]-	610.17260	231.3
[M+CH3COO]-	624.18825	232.0
[M+Na-2H]-	586.14907	223.5
[M]+	565.17385	231.6
[M]-	565.17495	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.18168

227.8

[M+Na]+

588.16362

233.6

[M-H]-

564.16712

233.1

[M+NH4]+

583.20822

226.0

[M+K]+

604.13756

228.2

[M+H-H2O]+

548.17166

218.2

[M+HCOO]-

610.17260

231.3

[M+CH3COO]-

624.18825

232.0

[M+Na-2H]-

586.14907

223.5

[M]+

565.17385

231.6

[M]-

565.17495

231.6

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

Schembl2629159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe