PubChemLite - Schembl1763625 (C25H24N6O4)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C25H24N6O4/c1-29-9-8-18(28-29)21-22-20(19(35-2)15-27-21)17(14-26-22)23(32)25(34)31-12-10-30(11-13-31)24(33)16-6-4-3-5-7-16/h3-9,14-15,26H,10-13H2,1-2H3

InChIKey

REBFLOMFKZWHKW-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1-methylpyrazol-3-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]+	473.19318	210.4
[M+Na]+	495.17512	216.1
[M-H]-	471.17862	216.3
[M+NH4]+	490.21972	212.8
[M+K]+	511.14906	209.9
[M+H-H2O]+	455.18316	198.0
[M+HCOO]-	517.18410	220.4
[M+CH3COO]-	531.19975	216.2
[M+Na-2H]-	493.16057	205.3
[M]+	472.18535	210.1
[M]-	472.18645	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.19318

210.4

[M+Na]+

495.17512

216.1

[M-H]-

471.17862

216.3

[M+NH4]+

490.21972

212.8

[M+K]+

511.14906

209.9

[M+H-H2O]+

455.18316

198.0

[M+HCOO]-

517.18410

220.4

[M+CH3COO]-

531.19975

216.2

[M+Na-2H]-

493.16057

205.3

[M]+

472.18535

210.1

[M]-

472.18645

210.1

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

Schembl1763625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe