PubChemLite - Schembl1475431 (C26H22N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=COC5=CC=CC=C54)CC3)OC

InChI

InChI=1S/C26H22N4O5/c1-33-21-13-29-25(34-2)23-22(21)18(12-28-23)24(31)26(32)30-9-7-15(8-10-30)17(11-27)19-14-35-20-6-4-3-5-16(19)20/h3-6,12-14,28H,7-10H2,1-2H3

InChIKey

DPYGALNQNXDEFK-UHFFFAOYSA-N

Compound name

2-(1-benzofuran-3-yl)-2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]acetonitrile

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]+	471.16631	213.2
[M+Na]+	493.14825	222.1
[M-H]-	469.15175	217.4
[M+NH4]+	488.19285	218.2
[M+K]+	509.12219	213.7
[M+H-H2O]+	453.15629	196.3
[M+HCOO]-	515.15723	222.5
[M+CH3COO]-	529.17288	218.6
[M+Na-2H]-	491.13370	208.9
[M]+	470.15848	210.1
[M]-	470.15958	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.16631

213.2

[M+Na]+

493.14825

222.1

[M-H]-

469.15175

217.4

[M+NH4]+

488.19285

218.2

[M+K]+

509.12219

213.7

[M+H-H2O]+

453.15629

196.3

[M+HCOO]-

515.15723

222.5

[M+CH3COO]-

529.17288

218.6

[M+Na-2H]-

491.13370

208.9

[M]+

470.15848

210.1

[M]-

470.15958

210.1

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

Schembl1475431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe