PubChemLite - Schembl12215243 (C23H21N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NN=CC5=CC=CC=C54)C(=O)N

InChI

InChI=1S/C23H21N7O4/c1-34-16-12-26-19(21(24)32)18-17(16)15(11-25-18)20(31)23(33)30-8-6-29(7-9-30)22-14-5-3-2-4-13(14)10-27-28-22/h2-5,10-12,25H,6-9H2,1H3,(H2,24,32)

InChIKey

RNBOXJKWINUQQO-UHFFFAOYSA-N

Compound name

4-methoxy-3-[2-oxo-2-(4-phthalazin-1-ylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]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]+	460.17278	206.7
[M+Na]+	482.15472	212.8
[M-H]-	458.15822	209.4
[M+NH4]+	477.19932	208.3
[M+K]+	498.12866	206.0
[M+H-H2O]+	442.16276	194.2
[M+HCOO]-	504.16370	215.3
[M+CH3COO]-	518.17935	211.9
[M+Na-2H]-	480.14017	206.9
[M]+	459.16495	204.9
[M]-	459.16605	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17278

206.7

[M+Na]+

482.15472

212.8

[M-H]-

458.15822

209.4

[M+NH4]+

477.19932

208.3

[M+K]+

498.12866

206.0

[M+H-H2O]+

442.16276

194.2

[M+HCOO]-

504.16370

215.3

[M+CH3COO]-

518.17935

211.9

[M+Na-2H]-

480.14017

206.9

[M]+

459.16495

204.9

[M]-

459.16605

204.9

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

Schembl12215243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe