PubChemLite - Schembl2629028 (C23H22ClN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22ClN5O4/c1-13-12-28(22(32)14-6-4-3-5-7-14)8-9-29(13)23(33)20(30)16-11-26-18-15(21(31)25-2)10-17(24)27-19(16)18/h3-7,10-11,13,26H,8-9,12H2,1-2H3,(H,25,31)/t13-/m1/s1

InChIKey

ARXQNJSILBZKTP-CYBMUJFWSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

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]+	468.14330	207.2
[M+Na]+	490.12524	213.2
[M-H]-	466.12874	211.7
[M+NH4]+	485.16984	211.9
[M+K]+	506.09918	206.8
[M+H-H2O]+	450.13328	196.6
[M+HCOO]-	512.13422	214.5
[M+CH3COO]-	526.14987	233.6
[M+Na-2H]-	488.11069	204.0
[M]+	467.13547	207.7
[M]-	467.13657	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.14330

207.2

[M+Na]+

490.12524

213.2

[M-H]-

466.12874

211.7

[M+NH4]+

485.16984

211.9

[M+K]+

506.09918

206.8

[M+H-H2O]+

450.13328

196.6

[M+HCOO]-

512.13422

214.5

[M+CH3COO]-

526.14987

233.6

[M+Na-2H]-

488.11069

204.0

[M]+

467.13547

207.7

[M]-

467.13657

207.7

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

Schembl2629028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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