PubChemLite - Schembl1763475 (C27H24N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC(=N3)C4=CC=CC=C4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H24N4O3/c1-18-17-30(26(33)20-10-6-3-7-11-20)14-15-31(18)27(34)24(32)22-16-28-25-21(22)12-13-23(29-25)19-8-4-2-5-9-19/h2-13,16,18H,14-15,17H2,1H3,(H,28,29)/t18-/m1/s1

InChIKey

NCWZFOAVOITRAC-GOSISDBHSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[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]+	453.19212	209.2
[M+Na]+	475.17406	213.9
[M-H]-	451.17756	215.9
[M+NH4]+	470.21866	212.8
[M+K]+	491.14800	206.2
[M+H-H2O]+	435.18210	196.1
[M+HCOO]-	497.18304	220.0
[M+CH3COO]-	511.19869	215.0
[M+Na-2H]-	473.15951	206.8
[M]+	452.18429	205.7
[M]-	452.18539	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19212

209.2

[M+Na]+

475.17406

213.9

[M-H]-

451.17756

215.9

[M+NH4]+

470.21866

212.8

[M+K]+

491.14800

206.2

[M+H-H2O]+

435.18210

196.1

[M+HCOO]-

497.18304

220.0

[M+CH3COO]-

511.19869

215.0

[M+Na-2H]-

473.15951

206.8

[M]+

452.18429

205.7

[M]-

452.18539

205.7

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

Schembl1763475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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