PubChemLite - Schembl1473040 (C30H30N8O4)

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/C30H30N8O4/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/h5-9,14-17,31H,10-13H2,1-4H3

InChIKey

JPRZAIDQXFPANB-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-propan-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]+	567.24628	226.1
[M+Na]+	589.22822	231.6
[M-H]-	565.23172	235.1
[M+NH4]+	584.27282	222.7
[M+K]+	605.20216	226.0
[M+H-H2O]+	549.23626	214.1
[M+HCOO]-	611.23720	233.3
[M+CH3COO]-	625.25285	230.5
[M+Na-2H]-	587.21367	216.7
[M]+	566.23845	228.5
[M]-	566.23955	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.24628

226.1

[M+Na]+

589.22822

231.6

[M-H]-

565.23172

235.1

[M+NH4]+

584.27282

222.7

[M+K]+

605.20216

226.0

[M+H-H2O]+

549.23626

214.1

[M+HCOO]-

611.23720

233.3

[M+CH3COO]-

625.25285

230.5

[M+Na-2H]-

587.21367

216.7

[M]+

566.23845

228.5

[M]-

566.23955

228.5

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

Schembl1473040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe