PubChemLite - Schembl6435710 (C23H24N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN(C3=C(C=CN=C23)OC)C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H24N4O4/c1-15-13-26(22(29)16-7-5-4-6-8-16)11-12-27(15)23(30)21(28)17-14-25(2)20-18(31-3)9-10-24-19(17)20/h4-10,14-15H,11-13H2,1-3H3/t15-/m1/s1

InChIKey

NRWIBWOCPOGBQF-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-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]+	421.18703	201.2
[M+Na]+	443.16897	207.8
[M-H]-	419.17247	206.8
[M+NH4]+	438.21357	207.9
[M+K]+	459.14291	202.9
[M+H-H2O]+	403.17701	189.5
[M+HCOO]-	465.17795	214.0
[M+CH3COO]-	479.19360	227.3
[M+Na-2H]-	441.15442	198.3
[M]+	420.17920	202.7
[M]-	420.18030	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.18703

201.2

[M+Na]+

443.16897

207.8

[M-H]-

419.17247

206.8

[M+NH4]+

438.21357

207.9

[M+K]+

459.14291

202.9

[M+H-H2O]+

403.17701

189.5

[M+HCOO]-

465.17795

214.0

[M+CH3COO]-

479.19360

227.3

[M+Na-2H]-

441.15442

198.3

[M]+

420.17920

202.7

[M]-

420.18030

202.7

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

Schembl6435710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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