PubChemLite - Schembl6444429 (C24H24N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN(C3=C2C=CC=N3)CC=C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H24N4O3/c1-3-12-26-16-20(19-10-7-11-25-22(19)26)21(29)24(31)28-14-13-27(15-17(28)2)23(30)18-8-5-4-6-9-18/h3-11,16-17H,1,12-15H2,2H3/t17-/m1/s1

InChIKey

RDUSYRIJGKIJLR-QGZVFWFLSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1-prop-2-enylpyrrolo[2,3-b]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]+	417.19212	201.9
[M+Na]+	439.17406	207.8
[M-H]-	415.17756	206.9
[M+NH4]+	434.21866	208.5
[M+K]+	455.14800	201.2
[M+H-H2O]+	399.18210	189.9
[M+HCOO]-	461.18304	214.4
[M+CH3COO]-	475.19869	209.0
[M+Na-2H]-	437.15951	199.0
[M]+	416.18429	201.2
[M]-	416.18539	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19212

201.9

[M+Na]+

439.17406

207.8

[M-H]-

415.17756

206.9

[M+NH4]+

434.21866

208.5

[M+K]+

455.14800

201.2

[M+H-H2O]+

399.18210

189.9

[M+HCOO]-

461.18304

214.4

[M+CH3COO]-

475.19869

209.0

[M+Na-2H]-

437.15951

199.0

[M]+

416.18429

201.2

[M]-

416.18539

201.2

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

Schembl6444429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe