PubChemLite - Schembl1763746 (C34H32N6O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)OCC2=NN(C=C2)C3=NC=C(C4=C3NC=C4C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6)OC

InChI

InChI=1S/C34H32N6O7/c1-3-46-34(44)23-9-11-25(12-10-23)47-21-24-13-14-40(37-24)31-29-28(27(45-2)20-36-31)26(19-35-29)30(41)33(43)39-17-15-38(16-18-39)32(42)22-7-5-4-6-8-22/h4-14,19-20,35H,3,15-18,21H2,1-2H3

InChIKey

ODGKBWIBYHFBCJ-UHFFFAOYSA-N

Compound name

ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]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]+	637.24058	240.4
[M+Na]+	659.22252	242.0
[M-H]-	635.22602	248.9
[M+NH4]+	654.26712	234.9
[M+K]+	675.19646	237.4
[M+H-H2O]+	619.23056	226.5
[M+HCOO]-	681.23150	247.7
[M+CH3COO]-	695.24715	242.9
[M+Na-2H]-	657.20797	233.3
[M]+	636.23275	242.8
[M]-	636.23385	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.24058

240.4

[M+Na]+

659.22252

242.0

[M-H]-

635.22602

248.9

[M+NH4]+

654.26712

234.9

[M+K]+

675.19646

237.4

[M+H-H2O]+

619.23056

226.5

[M+HCOO]-

681.23150

247.7

[M+CH3COO]-

695.24715

242.9

[M+Na-2H]-

657.20797

233.3

[M]+

636.23275

242.8

[M]-

636.23385

242.8

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

Schembl1763746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe