PubChemLite - Schembl1473197 (C31H30N8O4)

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)C7CCC7)CC4)OC

InChI

InChI=1S/C31H30N8O4/c1-18-34-17-39(37-18)28-26-25(23(42-2)16-33-28)22(15-32-26)27(40)31(41)38-13-11-20(12-14-38)24(19-7-4-3-5-8-19)30-36-35-29(43-30)21-9-6-10-21/h3-5,7-8,15-17,21,32H,6,9-14H2,1-2H3

InChIKey

KULOPMDOVRKCFU-UHFFFAOYSA-N

Compound name

1-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-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]+	579.24628	224.5
[M+Na]+	601.22822	227.4
[M-H]-	577.23172	234.5
[M+NH4]+	596.27282	214.6
[M+K]+	617.20216	224.8
[M+H-H2O]+	561.23626	206.8
[M+HCOO]-	623.23720	230.4
[M+CH3COO]-	637.25285	227.8
[M+Na-2H]-	599.21367	214.4
[M]+	578.23845	232.3
[M]-	578.23955	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.24628

224.5

[M+Na]+

601.22822

227.4

[M-H]-

577.23172

234.5

[M+NH4]+

596.27282

214.6

[M+K]+

617.20216

224.8

[M+H-H2O]+

561.23626

206.8

[M+HCOO]-

623.23720

230.4

[M+CH3COO]-

637.25285

227.8

[M+Na-2H]-

599.21367

214.4

[M]+

578.23845

232.3

[M]-

578.23955

232.3

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

Schembl1473197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe