PubChemLite - Schembl1763013 (C27H22N4O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CN=C4C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H22N4O5/c32-24(26(34)31-14-12-30(13-15-31)25(33)18-4-2-1-3-5-18)21-16-29-23-20(21)10-11-28-22(23)17-6-8-19(9-7-17)27(35)36/h1-11,16,29H,12-15H2,(H,35,36)

InChIKey

JZILOTSMHOQMBI-UHFFFAOYSA-N

Compound name

4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

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]+	483.16631	210.8
[M+Na]+	505.14825	214.2
[M-H]-	481.15175	216.5
[M+NH4]+	500.19285	212.1
[M+K]+	521.12219	207.9
[M+H-H2O]+	465.15629	198.4
[M+HCOO]-	527.15723	219.7
[M+CH3COO]-	541.17288	215.7
[M+Na-2H]-	503.13370	207.9
[M]+	482.15848	207.1
[M]-	482.15958	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16631

210.8

[M+Na]+

505.14825

214.2

[M-H]-

481.15175

216.5

[M+NH4]+

500.19285

212.1

[M+K]+

521.12219

207.9

[M+H-H2O]+

465.15629

198.4

[M+HCOO]-

527.15723

219.7

[M+CH3COO]-

541.17288

215.7

[M+Na-2H]-

503.13370

207.9

[M]+

482.15848

207.1

[M]-

482.15958

207.1

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

Schembl1763013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe