PubChemLite - Schembl6438678 (C23H25N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3N(C)C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H25N5O3/c1-15-14-27(22(30)16-7-5-4-6-8-16)11-12-28(15)23(31)20(29)18-13-25-19-17(18)9-10-24-21(19)26(2)3/h4-10,13,15,25H,11-12,14H2,1-3H3/t15-/m1/s1

InChIKey

MPBHDJCBZUKFOY-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-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]+	420.20302	200.3
[M+Na]+	442.18496	205.1
[M-H]-	418.18846	205.7
[M+NH4]+	437.22956	206.5
[M+K]+	458.15890	200.1
[M+H-H2O]+	402.19300	188.7
[M+HCOO]-	464.19394	213.2
[M+CH3COO]-	478.20959	230.0
[M+Na-2H]-	440.17041	198.1
[M]+	419.19519	199.0
[M]-	419.19629	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20302

200.3

[M+Na]+

442.18496

205.1

[M-H]-

418.18846

205.7

[M+NH4]+

437.22956

206.5

[M+K]+

458.15890

200.1

[M+H-H2O]+

402.19300

188.7

[M+HCOO]-

464.19394

213.2

[M+CH3COO]-

478.20959

230.0

[M+Na-2H]-

440.17041

198.1

[M]+

419.19519

199.0

[M]-

419.19629

199.0

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

Schembl6438678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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