PubChemLite - Schembl1763257 (C29H32N6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)C(C)(C)C)OC

InChI

InChI=1S/C29H32N6O4/c1-18-17-33(13-14-34(18)27(37)19-9-7-6-8-10-19)28(38)25(36)20-15-30-24-23(20)21(39-5)16-31-26(24)35-12-11-22(32-35)29(2,3)4/h6-12,15-16,18,30H,13-14,17H2,1-5H3/t18-/m1/s1

InChIKey

ZKTBSFHGVKMEIP-GOSISDBHSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-tert-butylpyrazol-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]+	529.25578	228.4
[M+Na]+	551.23772	233.5
[M-H]-	527.24122	234.5
[M+NH4]+	546.28232	229.0
[M+K]+	567.21166	227.4
[M+H-H2O]+	511.24576	216.8
[M+HCOO]-	573.24670	235.4
[M+CH3COO]-	587.26235	233.0
[M+Na-2H]-	549.22317	222.2
[M]+	528.24795	229.2
[M]-	528.24905	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.25578

228.4

[M+Na]+

551.23772

233.5

[M-H]-

527.24122

234.5

[M+NH4]+

546.28232

229.0

[M+K]+

567.21166

227.4

[M+H-H2O]+

511.24576

216.8

[M+HCOO]-

573.24670

235.4

[M+CH3COO]-

587.26235

233.0

[M+Na-2H]-

549.22317

222.2

[M]+

528.24795

229.2

[M]-

528.24905

229.2

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

Schembl1763257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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