PubChemLite - Schembl1473256 (C26H22N6O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=NN=C(O4)C5=CC=CC=C5)CC3)OC

InChI

InChI=1S/C26H22N6O5/c1-35-19-14-29-25(36-2)21-20(19)18(13-28-21)22(33)26(34)32-10-8-15(9-11-32)17(12-27)24-31-30-23(37-24)16-6-4-3-5-7-16/h3-7,13-14,28H,8-11H2,1-2H3

InChIKey

ZXYUXUZUEDJESN-UHFFFAOYSA-N

Compound name

2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-(5-phenyl-1,3,4-oxadiazol-2-yl)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]+	499.17244	212.4
[M+Na]+	521.15438	219.2
[M-H]-	497.15788	215.3
[M+NH4]+	516.19898	212.1
[M+K]+	537.12832	211.8
[M+H-H2O]+	481.16242	193.0
[M+HCOO]-	543.16336	219.0
[M+CH3COO]-	557.17901	216.1
[M+Na-2H]-	519.13983	206.8
[M]+	498.16461	207.3
[M]-	498.16571	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.17244

212.4

[M+Na]+

521.15438

219.2

[M-H]-

497.15788

215.3

[M+NH4]+

516.19898

212.1

[M+K]+

537.12832

211.8

[M+H-H2O]+

481.16242

193.0

[M+HCOO]-

543.16336

219.0

[M+CH3COO]-

557.17901

216.1

[M+Na-2H]-

519.13983

206.8

[M]+

498.16461

207.3

[M]-

498.16571

207.3

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

Schembl1473256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe