PubChemLite - Schembl1763004 (C25H23ClN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2N=C(C=C3C4=NNC(=C4)C)Cl)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H23ClN6O3/c1-14-10-19(30-29-14)17-11-20(26)28-22-18(12-27-21(17)22)23(33)25(35)32-9-8-31(13-15(32)2)24(34)16-6-4-3-5-7-16/h3-7,10-12,15,27H,8-9,13H2,1-2H3,(H,29,30)/t15-/m1/s1

InChIKey

XHKYZCUAFNWNJB-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-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]+	491.15928	214.3
[M+Na]+	513.14122	221.5
[M-H]-	489.14472	219.1
[M+NH4]+	508.18582	216.7
[M+K]+	529.11516	213.0
[M+H-H2O]+	473.14926	202.4
[M+HCOO]-	535.15020	218.2
[M+CH3COO]-	549.16585	219.6
[M+Na-2H]-	511.12667	207.6
[M]+	490.15145	213.8
[M]-	490.15255	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15928

214.3

[M+Na]+

513.14122

221.5

[M-H]-

489.14472

219.1

[M+NH4]+

508.18582

216.7

[M+K]+

529.11516

213.0

[M+H-H2O]+

473.14926

202.4

[M+HCOO]-

535.15020

218.2

[M+CH3COO]-

549.16585

219.6

[M+Na-2H]-

511.12667

207.6

[M]+

490.15145

213.8

[M]-

490.15255

213.8

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

Schembl1763004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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