PubChemLite - Schembl1473673 (C26H25N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25N3O5/c1-33-21-16-28-25(34-2)23-22(21)20(15-27-23)24(31)26(32)29-12-10-18(11-13-29)19(9-6-14-30)17-7-4-3-5-8-17/h3-5,7-8,15-16,27,30H,10-14H2,1-2H3

InChIKey

XBMQCEKDMYBQEK-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(4-hydroxy-1-phenylbut-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]+	460.18668	212.9
[M+Na]+	482.16862	219.2
[M-H]-	458.17212	212.7
[M+NH4]+	477.21322	216.2
[M+K]+	498.14256	209.7
[M+H-H2O]+	442.17666	195.7
[M+HCOO]-	504.17760	218.0
[M+CH3COO]-	518.19325	230.3
[M+Na-2H]-	480.15407	207.2
[M]+	459.17885	205.3
[M]-	459.17995	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18668

212.9

[M+Na]+

482.16862

219.2

[M-H]-

458.17212

212.7

[M+NH4]+

477.21322

216.2

[M+K]+

498.14256

209.7

[M+H-H2O]+

442.17666

195.7

[M+HCOO]-

504.17760

218.0

[M+CH3COO]-

518.19325

230.3

[M+Na-2H]-

480.15407

207.2

[M]+

459.17885

205.3

[M]-

459.17995

205.3

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

Schembl1473673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe