PubChemLite - Schembl1763652 (C29H32N6O4)

Structural Information

Molecular Formula

SMILES

CCCCCC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C29H32N6O4/c1-3-4-6-11-21-12-13-35(32-21)27-25-24(23(39-2)19-31-27)22(18-30-25)26(36)29(38)34-16-14-33(15-17-34)28(37)20-9-7-5-8-10-20/h5,7-10,12-13,18-19,30H,3-4,6,11,14-17H2,1-2H3

InChIKey

AOIIJJNELJDYAY-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-pentylpyrazol-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]+	529.25578	226.1
[M+Na]+	551.23772	229.9
[M-H]-	527.24122	231.3
[M+NH4]+	546.28232	226.2
[M+K]+	567.21166	223.1
[M+H-H2O]+	511.24576	213.0
[M+HCOO]-	573.24670	234.7
[M+CH3COO]-	587.26235	230.2
[M+Na-2H]-	549.22317	219.3
[M]+	528.24795	226.9
[M]-	528.24905	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.25578

226.1

[M+Na]+

551.23772

229.9

[M-H]-

527.24122

231.3

[M+NH4]+

546.28232

226.2

[M+K]+

567.21166

223.1

[M+H-H2O]+

511.24576

213.0

[M+HCOO]-

573.24670

234.7

[M+CH3COO]-

587.26235

230.2

[M+Na-2H]-

549.22317

219.3

[M]+

528.24795

226.9

[M]-

528.24905

226.9

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

Schembl1763652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe