PubChemLite - Schembl2629262 (C25H24N6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)N5C=CC(=N5)C

InChI

InChI=1S/C25H24N6O3/c1-16-9-11-31(28-16)20-8-10-26-21-19(14-27-22(20)21)23(32)25(34)29-12-13-30(17(2)15-29)24(33)18-6-4-3-5-7-18/h3-11,14,17,27H,12-13,15H2,1-2H3/t17-/m1/s1

InChIKey

RLOIVGULTZOZOM-QGZVFWFLSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methylpyrazol-1-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]+	457.19826	208.7
[M+Na]+	479.18020	215.0
[M-H]-	455.18370	214.6
[M+NH4]+	474.22480	212.0
[M+K]+	495.15414	207.8
[M+H-H2O]+	439.18824	196.4
[M+HCOO]-	501.18918	218.6
[M+CH3COO]-	515.20483	214.7
[M+Na-2H]-	477.16565	203.4
[M]+	456.19043	207.2
[M]-	456.19153	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19826

208.7

[M+Na]+

479.18020

215.0

[M-H]-

455.18370

214.6

[M+NH4]+

474.22480

212.0

[M+K]+

495.15414

207.8

[M+H-H2O]+

439.18824

196.4

[M+HCOO]-

501.18918

218.6

[M+CH3COO]-

515.20483

214.7

[M+Na-2H]-

477.16565

203.4

[M]+

456.19043

207.2

[M]-

456.19153

207.2

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

Schembl2629262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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