PubChemLite - Schembl12752439 (C27H25N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25N5O4/c1-35-21-16-31-26(36-2)24-23(21)19(14-30-24)25(33)27(34)32-12-8-18(9-13-32)22(17-6-4-3-5-7-17)20-15-28-10-11-29-20/h3-7,10-11,14-16,30H,8-9,12-13H2,1-2H3

InChIKey

AETXBINBSHCWCY-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(pyrazin-2-yl)methylidene]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]+	484.19792	214.6
[M+Na]+	506.17986	218.8
[M-H]-	482.18336	220.1
[M+NH4]+	501.22446	215.4
[M+K]+	522.15380	211.7
[M+H-H2O]+	466.18790	200.7
[M+HCOO]-	528.18884	224.1
[M+CH3COO]-	542.20449	219.5
[M+Na-2H]-	504.16531	212.6
[M]+	483.19009	212.8
[M]-	483.19119	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.19792

214.6

[M+Na]+

506.17986

218.8

[M-H]-

482.18336

220.1

[M+NH4]+

501.22446

215.4

[M+K]+

522.15380

211.7

[M+H-H2O]+

466.18790

200.7

[M+HCOO]-

528.18884

224.1

[M+CH3COO]-

542.20449

219.5

[M+Na-2H]-

504.16531

212.6

[M]+

483.19009

212.8

[M]-

483.19119

212.8

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

Schembl12752439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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