PubChemLite - Schembl1473717 (C33H28N8O4)

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)C7=CC=CC=C7)CC4)OC

InChI

InChI=1S/C33H28N8O4/c1-20-36-19-41(39-20)30-28-27(25(44-2)18-35-30)24(17-34-28)29(42)33(43)40-15-13-22(14-16-40)26(21-9-5-3-6-10-21)32-38-37-31(45-32)23-11-7-4-8-12-23/h3-12,17-19,34H,13-16H2,1-2H3

InChIKey

ZNFVXFSXUICUCP-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-phenyl-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]+	601.23058	228.5
[M+Na]+	623.21252	233.7
[M-H]-	599.21602	240.0
[M+NH4]+	618.25712	223.0
[M+K]+	639.18646	226.8
[M+H-H2O]+	583.22056	215.2
[M+HCOO]-	645.22150	236.3
[M+CH3COO]-	659.23715	232.5
[M+Na-2H]-	621.19797	220.5
[M]+	600.22275	229.4
[M]-	600.22385	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.23058

228.5

[M+Na]+

623.21252

233.7

[M-H]-

599.21602

240.0

[M+NH4]+

618.25712

223.0

[M+K]+

639.18646

226.8

[M+H-H2O]+

583.22056

215.2

[M+HCOO]-

645.22150

236.3

[M+CH3COO]-

659.23715

232.5

[M+Na-2H]-

621.19797

220.5

[M]+

600.22275

229.4

[M]-

600.22385

229.4

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

Schembl1473717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe