PubChemLite - Schembl2629162 (C32H28N6O6)

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)OC

InChI

InChI=1S/C32H28N6O6/c1-43-25-19-34-29(38-13-12-24(35-38)20-8-10-22(11-9-20)32(42)44-2)27-26(25)23(18-33-27)28(39)31(41)37-16-14-36(15-17-37)30(40)21-6-4-3-5-7-21/h3-13,18-19,33H,14-17H2,1-2H3

InChIKey

FNDKQJPNUQOWRZ-UHFFFAOYSA-N

Compound name

methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate

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]+	593.21431	232.3
[M+Na]+	615.19625	235.4
[M-H]-	591.19975	241.2
[M+NH4]+	610.24085	228.8
[M+K]+	631.17019	230.0
[M+H-H2O]+	575.20429	218.9
[M+HCOO]-	637.20523	240.2
[M+CH3COO]-	651.22088	235.9
[M+Na-2H]-	613.18170	225.6
[M]+	592.20648	233.1
[M]-	592.20758	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.21431

232.3

[M+Na]+

615.19625

235.4

[M-H]-

591.19975

241.2

[M+NH4]+

610.24085

228.8

[M+K]+

631.17019

230.0

[M+H-H2O]+

575.20429

218.9

[M+HCOO]-

637.20523

240.2

[M+CH3COO]-

651.22088

235.9

[M+Na-2H]-

613.18170

225.6

[M]+

592.20648

233.1

[M]-

592.20758

233.1

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

Schembl2629162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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