PubChemLite - Schembl1763918 (C26H27N7O4)

Structural Information

Molecular Formula

SMILES

CNCC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H27N7O4/c1-27-14-18-8-9-33(30-18)24-22-21(20(37-2)16-29-24)19(15-28-22)23(34)26(36)32-12-10-31(11-13-32)25(35)17-6-4-3-5-7-17/h3-9,15-16,27-28H,10-14H2,1-2H3

InChIKey

LHZTXXAKSGTZIC-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methylaminomethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]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]+	502.21974	215.3
[M+Na]+	524.20168	219.6
[M-H]-	500.20518	221.2
[M+NH4]+	519.24628	216.3
[M+K]+	540.17562	213.5
[M+H-H2O]+	484.20972	202.8
[M+HCOO]-	546.21066	226.2
[M+CH3COO]-	560.22631	220.4
[M+Na-2H]-	522.18713	211.4
[M]+	501.21191	214.9
[M]-	501.21301	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.21974

215.3

[M+Na]+

524.20168

219.6

[M-H]-

500.20518

221.2

[M+NH4]+

519.24628

216.3

[M+K]+

540.17562

213.5

[M+H-H2O]+

484.20972

202.8

[M+HCOO]-

546.21066

226.2

[M+CH3COO]-

560.22631

220.4

[M+Na-2H]-

522.18713

211.4

[M]+

501.21191

214.9

[M]-

501.21301

214.9

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

Schembl1763918

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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