PubChemLite - Schembl1763867 (C26H27N7O4S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H27N7O4S/c1-3-13-38-26-29-16-33(30-26)23-21-20(19(37-2)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

NCBLWJSJBSVTLX-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propylsulfanyl-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]+	534.19178	222.2
[M+Na]+	556.17372	228.4
[M-H]-	532.17722	227.1
[M+NH4]+	551.21832	222.1
[M+K]+	572.14766	221.6
[M+H-H2O]+	516.18176	211.6
[M+HCOO]-	578.18270	226.8
[M+CH3COO]-	592.19835	226.8
[M+Na-2H]-	554.15917	215.6
[M]+	533.18395	225.4
[M]-	533.18505	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.19178

222.2

[M+Na]+

556.17372

228.4

[M-H]-

532.17722

227.1

[M+NH4]+

551.21832

222.1

[M+K]+

572.14766

221.6

[M+H-H2O]+

516.18176

211.6

[M+HCOO]-

578.18270

226.8

[M+CH3COO]-

592.19835

226.8

[M+Na-2H]-

554.15917

215.6

[M]+

533.18395

225.4

[M]-

533.18505

225.4

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

Schembl1763867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe