PubChemLite - Schembl2629161 (C31H26N6O6)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CC(=N5)C6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C31H26N6O6/c1-43-24-18-33-28(37-12-11-23(34-37)19-7-9-21(10-8-19)31(41)42)26-25(24)22(17-32-26)27(38)30(40)36-15-13-35(14-16-36)29(39)20-5-3-2-4-6-20/h2-12,17-18,32H,13-16H2,1H3,(H,41,42)

InChIKey

UQKAFIHOJJFBOA-UHFFFAOYSA-N

Compound name

4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-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]+	579.19868	227.4
[M+Na]+	601.18062	230.5
[M-H]-	577.18412	235.3
[M+NH4]+	596.22522	223.8
[M+K]+	617.15456	224.7
[M+H-H2O]+	561.18866	214.5
[M+HCOO]-	623.18960	234.3
[M+CH3COO]-	637.20525	230.8
[M+Na-2H]-	599.16607	221.0
[M]+	578.19085	226.4
[M]-	578.19195	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.19868

227.4

[M+Na]+

601.18062

230.5

[M-H]-

577.18412

235.3

[M+NH4]+

596.22522

223.8

[M+K]+

617.15456

224.7

[M+H-H2O]+

561.18866

214.5

[M+HCOO]-

623.18960

234.3

[M+CH3COO]-

637.20525

230.8

[M+Na-2H]-

599.16607

221.0

[M]+

578.19085

226.4

[M]-

578.19195

226.4

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

Schembl2629161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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