PubChemLite - Schembl1472594 (C25H23N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23N3O4/c1-4-18(16-8-6-5-7-9-16)17-10-12-28(13-11-17)25(30)23(29)19-14-26-22-21(19)20(31-2)15-27-24(22)32-3/h1,5-9,14-15,26H,10-13H2,2-3H3

InChIKey

QXLURKDMUDNWBV-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenylprop-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]+	430.17613	205.9
[M+Na]+	452.15807	213.2
[M-H]-	428.16157	206.8
[M+NH4]+	447.20267	210.8
[M+K]+	468.13201	203.5
[M+H-H2O]+	412.16611	188.5
[M+HCOO]-	474.16705	212.5
[M+CH3COO]-	488.18270	210.4
[M+Na-2H]-	450.14352	200.8
[M]+	429.16830	198.5
[M]-	429.16940	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.17613

205.9

[M+Na]+

452.15807

213.2

[M-H]-

428.16157

206.8

[M+NH4]+

447.20267

210.8

[M+K]+

468.13201

203.5

[M+H-H2O]+

412.16611

188.5

[M+HCOO]-

474.16705

212.5

[M+CH3COO]-

488.18270

210.4

[M+Na-2H]-

450.14352

200.8

[M]+

429.16830

198.5

[M]-

429.16940

198.5

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

Schembl1472594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe