PubChemLite - Schembl1763023 (C31H28N6O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=NN(C=C2)C3=NC=C(C4=C3NC=C4C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6)OC

InChI

InChI=1S/C31H28N6O6S/c1-20-8-10-22(11-9-20)44(41,42)25-12-13-37(34-25)29-27-26(24(43-2)19-33-29)23(18-32-27)28(38)31(40)36-16-14-35(15-17-36)30(39)21-6-4-3-5-7-21/h3-13,18-19,32H,14-17H2,1-2H3

InChIKey

ROOZIYHXZDLNEL-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(4-methylphenyl)sulfonylpyrazol-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]+	613.18638	237.9
[M+Na]+	635.16832	243.1
[M-H]-	611.17182	247.3
[M+NH4]+	630.21292	235.0
[M+K]+	651.14226	237.3
[M+H-H2O]+	595.17636	227.5
[M+HCOO]-	657.17730	242.1
[M+CH3COO]-	671.19295	241.8
[M+Na-2H]-	633.15377	233.1
[M]+	612.17855	240.6
[M]-	612.17965	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.18638

237.9

[M+Na]+

635.16832

243.1

[M-H]-

611.17182

247.3

[M+NH4]+

630.21292

235.0

[M+K]+

651.14226

237.3

[M+H-H2O]+

595.17636

227.5

[M+HCOO]-

657.17730

242.1

[M+CH3COO]-

671.19295

241.8

[M+Na-2H]-

633.15377

233.1

[M]+

612.17855

240.6

[M]-

612.17965

240.6

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

Schembl1763023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe