PubChemLite - Schembl1473331 (C35H32N8O3)

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=CN(N=C6)CC7=CC=CC=C7)CC4)OC

InChI

InChI=1S/C35H32N8O3/c1-23-38-22-43(40-23)34-32-31(29(46-2)19-37-34)28(18-36-32)33(44)35(45)41-15-13-26(14-16-41)30(25-11-7-4-8-12-25)27-17-39-42(21-27)20-24-9-5-3-6-10-24/h3-12,17-19,21-22,36H,13-16,20H2,1-2H3

InChIKey

UUSHQABUZZLWOE-UHFFFAOYSA-N

Compound name

1-[4-[(1-benzylpyrazol-4-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]+	613.26705	233.8
[M+Na]+	635.24899	238.1
[M-H]-	611.25249	244.4
[M+NH4]+	630.29359	229.1
[M+K]+	651.22293	229.3
[M+H-H2O]+	595.25703	219.6
[M+HCOO]-	657.25797	241.8
[M+CH3COO]-	671.27362	237.0
[M+Na-2H]-	633.23444	225.3
[M]+	612.25922	233.5
[M]-	612.26032	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.26705

233.8

[M+Na]+

635.24899

238.1

[M-H]-

611.25249

244.4

[M+NH4]+

630.29359

229.1

[M+K]+

651.22293

229.3

[M+H-H2O]+

595.25703

219.6

[M+HCOO]-

657.25797

241.8

[M+CH3COO]-

671.27362

237.0

[M+Na-2H]-

633.23444

225.3

[M]+

612.25922

233.5

[M]-

612.26032

233.5

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

Schembl1473331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe