PubChemLite - Schembl1763497 (C24H21N5O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C4=NC=CS4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H21N5O3S/c1-15-14-28(23(31)16-5-3-2-4-6-16)10-11-29(15)24(32)21(30)18-13-27-19-17(7-8-25-20(18)19)22-26-9-12-33-22/h2-9,12-13,15,27H,10-11,14H2,1H3/t15-/m1/s1

InChIKey

BQLATTLKVFNXGN-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[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]+	460.14378	206.6
[M+Na]+	482.12572	213.7
[M-H]-	458.12922	213.9
[M+NH4]+	477.17032	212.2
[M+K]+	498.09966	206.9
[M+H-H2O]+	442.13376	196.9
[M+HCOO]-	504.13470	214.4
[M+CH3COO]-	518.15035	213.5
[M+Na-2H]-	480.11117	201.1
[M]+	459.13595	207.0
[M]-	459.13705	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.14378

206.6

[M+Na]+

482.12572

213.7

[M-H]-

458.12922

213.9

[M+NH4]+

477.17032

212.2

[M+K]+

498.09966

206.9

[M+H-H2O]+

442.13376

196.9

[M+HCOO]-

504.13470

214.4

[M+CH3COO]-

518.15035

213.5

[M+Na-2H]-

480.11117

201.1

[M]+

459.13595

207.0

[M]-

459.13705

207.0

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

Schembl1763497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe