PubChemLite - Schembl1473231 (C34H30N8O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CN(N=C5)CC6=CC=CC=C6)CC3)N7C=CN=N7

InChI

InChI=1S/C34H30N8O3/c1-45-28-20-36-33(42-17-14-37-39-42)31-30(28)27(19-35-31)32(43)34(44)40-15-12-25(13-16-40)29(24-10-6-3-7-11-24)26-18-38-41(22-26)21-23-8-4-2-5-9-23/h2-11,14,17-20,22,35H,12-13,15-16,21H2,1H3

InChIKey

CJJVTYOCASUKSK-UHFFFAOYSA-N

Compound name

1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	599.25138	228.2
[M+Na]+	621.23332	232.1
[M-H]-	597.23682	238.5
[M+NH4]+	616.27792	223.8
[M+K]+	637.20726	223.5
[M+H-H2O]+	581.24136	213.9
[M+HCOO]-	643.24230	236.5
[M+CH3COO]-	657.25795	231.6
[M+Na-2H]-	619.21877	220.9
[M]+	598.24355	227.2
[M]-	598.24465	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.25138

228.2

[M+Na]+

621.23332

232.1

[M-H]-

597.23682

238.5

[M+NH4]+

616.27792

223.8

[M+K]+

637.20726

223.5

[M+H-H2O]+

581.24136

213.9

[M+HCOO]-

643.24230

236.5

[M+CH3COO]-

657.25795

231.6

[M+Na-2H]-

619.21877

220.9

[M]+

598.24355

227.2

[M]-

598.24465

227.2

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

Schembl1473231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe