PubChemLite - Schembl12752575 (C30H28N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=CSC(=N6)C)CC4)OC

InChI

InChI=1S/C30H28N6O3S/c1-18-9-14-36(34-18)29-27-26(24(39-3)16-32-29)22(15-31-27)28(37)30(38)35-12-10-21(11-13-35)25(20-7-5-4-6-8-20)23-17-40-19(2)33-23/h4-9,14-17,31H,10-13H2,1-3H3

InChIKey

LYDFFHUKMGQYSC-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]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]+	553.20162	227.6
[M+Na]+	575.18356	235.3
[M-H]-	551.18706	238.5
[M+NH4]+	570.22816	230.2
[M+K]+	591.15750	228.1
[M+H-H2O]+	535.19160	218.2
[M+HCOO]-	597.19254	235.8
[M+CH3COO]-	611.20819	233.7
[M+Na-2H]-	573.16901	217.9
[M]+	552.19379	231.1
[M]-	552.19489	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.20162

227.6

[M+Na]+

575.18356

235.3

[M-H]-

551.18706

238.5

[M+NH4]+

570.22816

230.2

[M+K]+

591.15750

228.1

[M+H-H2O]+

535.19160

218.2

[M+HCOO]-

597.19254

235.8

[M+CH3COO]-

611.20819

233.7

[M+Na-2H]-

573.16901

217.9

[M]+

552.19379

231.1

[M]-

552.19489

231.1

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

Schembl12752575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe