PubChemLite - Schembl1763501 (C30H30N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CC(=N5)C6=CCCCC6

InChI

InChI=1S/C30H30N6O4/c1-40-24-19-32-28(36-13-12-23(33-36)20-8-4-2-5-9-20)26-25(24)22(18-31-26)27(37)30(39)35-16-14-34(15-17-35)29(38)21-10-6-3-7-11-21/h3,6-8,10-13,18-19,31H,2,4-5,9,14-17H2,1H3

InChIKey

QMUSUTULKOSKPA-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-(cyclohexen-1-yl)pyrazol-1-yl]-4-methoxy-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]+	539.24013	223.9
[M+Na]+	561.22207	226.2
[M-H]-	537.22557	231.5
[M+NH4]+	556.26667	222.6
[M+K]+	577.19601	219.3
[M+H-H2O]+	521.23011	209.8
[M+HCOO]-	583.23105	230.3
[M+CH3COO]-	597.24670	227.3
[M+Na-2H]-	559.20752	216.7
[M]+	538.23230	219.7
[M]-	538.23340	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.24013

223.9

[M+Na]+

561.22207

226.2

[M-H]-

537.22557

231.5

[M+NH4]+

556.26667

222.6

[M+K]+

577.19601

219.3

[M+H-H2O]+

521.23011

209.8

[M+HCOO]-

583.23105

230.3

[M+CH3COO]-

597.24670

227.3

[M+Na-2H]-

559.20752

216.7

[M]+

538.23230

219.7

[M]-

538.23340

219.7

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

Schembl1763501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe