PubChemLite - Schembl1763204 (C22H21ClN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2N=C(C=C3C)Cl)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H21ClN4O3/c1-13-10-17(23)25-19-16(11-24-18(13)19)20(28)22(30)27-9-8-26(12-14(27)2)21(29)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9,12H2,1-2H3/t14-/m1/s1

InChIKey

SAOLXPBOQHFQOO-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-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]+	425.13750	199.6
[M+Na]+	447.11944	207.3
[M-H]-	423.12294	203.9
[M+NH4]+	442.16404	206.6
[M+K]+	463.09338	199.9
[M+H-H2O]+	407.12748	188.8
[M+HCOO]-	469.12842	206.6
[M+CH3COO]-	483.14407	206.9
[M+Na-2H]-	445.10489	196.4
[M]+	424.12967	200.1
[M]-	424.13077	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.13750

199.6

[M+Na]+

447.11944

207.3

[M-H]-

423.12294

203.9

[M+NH4]+

442.16404

206.6

[M+K]+

463.09338

199.9

[M+H-H2O]+

407.12748

188.8

[M+HCOO]-

469.12842

206.6

[M+CH3COO]-

483.14407

206.9

[M+Na-2H]-

445.10489

196.4

[M]+

424.12967

200.1

[M]-

424.13077

200.1

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

Schembl1763204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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