PubChemLite - Schembl1473724 (C30H28N8O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=NN=C(O6)C(=C)C)CC4)OC

InChI

InChI=1S/C30H28N8O4/c1-17(2)28-34-35-29(42-28)23(19-8-6-5-7-9-19)20-10-12-37(13-11-20)30(40)26(39)21-14-31-25-24(21)22(41-4)15-32-27(25)38-16-33-18(3)36-38/h5-9,14-16,31H,1,10-13H2,2-4H3

InChIKey

TUCAZTXSPIRZNM-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-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]+	565.23058	226.1
[M+Na]+	587.21252	231.9
[M-H]-	563.21602	235.1
[M+NH4]+	582.25712	222.6
[M+K]+	603.18646	225.7
[M+H-H2O]+	547.22056	214.1
[M+HCOO]-	609.22150	233.5
[M+CH3COO]-	623.23715	230.5
[M+Na-2H]-	585.19797	216.7
[M]+	564.22275	227.9
[M]-	564.22385	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.23058

226.1

[M+Na]+

587.21252

231.9

[M-H]-

563.21602

235.1

[M+NH4]+

582.25712

222.6

[M+K]+

603.18646

225.7

[M+H-H2O]+

547.22056

214.1

[M+HCOO]-

609.22150

233.5

[M+CH3COO]-

623.23715

230.5

[M+Na-2H]-

585.19797

216.7

[M]+

564.22275

227.9

[M]-

564.22385

227.9

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

Schembl1473724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe