CID 5279858

Schembl1473248

Structural Information

Molecular Formula
C26H24N4O4S
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=NC=CS5)CC3)OC
InChI
InChI=1S/C26H24N4O4S/c1-33-19-15-29-24(34-2)22-21(19)18(14-28-22)23(31)26(32)30-11-8-17(9-12-30)20(25-27-10-13-35-25)16-6-4-3-5-7-16/h3-7,10,13-15,28H,8-9,11-12H2,1-2H3
InChIKey
OUPUUNLKXUODBV-UHFFFAOYSA-N
Compound name
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

488.15182 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.15910 214.0
[M+Na]+ 511.14104 219.6
[M-H]- 487.14454 222.0
[M+NH4]+ 506.18564 219.5
[M+K]+ 527.11498 213.7
[M+H-H2O]+ 471.14908 204.4
[M+HCOO]- 533.15002 222.5
[M+CH3COO]- 547.16567 220.5
[M+Na-2H]- 509.12649 208.0
[M]+ 488.15127 215.8
[M]- 488.15237 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.