PubChemLite - Schembl1763515 (C28H30N6O4)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN([C@@H](C4)C)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C28H30N6O4/c1-4-8-20-11-12-34(31-20)26-24-23(22(38-3)16-30-26)21(15-29-24)25(35)28(37)32-13-14-33(18(2)17-32)27(36)19-9-6-5-7-10-19/h5-7,9-12,15-16,18,29H,4,8,13-14,17H2,1-3H3/t18-/m1/s1

InChIKey

UTOVVIAZPVOEKZ-GOSISDBHSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-propylpyrazol-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]+	515.24013	223.5
[M+Na]+	537.22207	228.7
[M-H]-	513.22557	229.3
[M+NH4]+	532.26667	224.5
[M+K]+	553.19601	222.0
[M+H-H2O]+	497.23011	210.9
[M+HCOO]-	559.23105	232.5
[M+CH3COO]-	573.24670	228.4
[M+Na-2H]-	535.20752	216.3
[M]+	514.23230	224.6
[M]-	514.23340	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.24013

223.5

[M+Na]+

537.22207

228.7

[M-H]-

513.22557

229.3

[M+NH4]+

532.26667

224.5

[M+K]+

553.19601

222.0

[M+H-H2O]+

497.23011

210.9

[M+HCOO]-

559.23105

232.5

[M+CH3COO]-

573.24670

228.4

[M+Na-2H]-

535.20752

216.3

[M]+

514.23230

224.6

[M]-

514.23340

224.6

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

Schembl1763515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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