PubChemLite - Schembl1473532 (C31H27N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#CC4=CC=CC=C4)C5=CC=CC=C5)CC3)OC

InChI

InChI=1S/C31H27N3O4/c1-37-26-20-33-30(38-2)28-27(26)25(19-32-28)29(35)31(36)34-17-15-23(16-18-34)24(22-11-7-4-8-12-22)14-13-21-9-5-3-6-10-21/h3-12,19-20,32H,15-18H2,1-2H3

InChIKey

LBXBVHAILDVZGA-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)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]+	506.20744	227.6
[M+Na]+	528.18938	233.6
[M-H]-	504.19288	230.1
[M+NH4]+	523.23398	228.8
[M+K]+	544.16332	221.7
[M+H-H2O]+	488.19742	208.4
[M+HCOO]-	550.19836	232.9
[M+CH3COO]-	564.21401	230.0
[M+Na-2H]-	526.17483	221.2
[M]+	505.19961	218.9
[M]-	505.20071	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.20744

227.6

[M+Na]+

528.18938

233.6

[M-H]-

504.19288

230.1

[M+NH4]+

523.23398

228.8

[M+K]+

544.16332

221.7

[M+H-H2O]+

488.19742

208.4

[M+HCOO]-

550.19836

232.9

[M+CH3COO]-

564.21401

230.0

[M+Na-2H]-

526.17483

221.2

[M]+

505.19961

218.9

[M]-

505.20071

218.9

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

Schembl1473532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe