CID 5279927

Schembl1475450

Structural Information

Molecular Formula
C26H23N3O6
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#CC(=O)O)C4=CC=CC=C4)CC3)OC
InChI
InChI=1S/C26H23N3O6/c1-34-20-15-28-25(35-2)23-22(20)19(14-27-23)24(32)26(33)29-12-10-17(11-13-29)18(8-9-21(30)31)16-6-4-3-5-7-16/h3-7,14-15,27H,10-13H2,1-2H3,(H,30,31)
InChIKey
JDFPSHJDAQNIHN-UHFFFAOYSA-N
Compound name
4-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-4-phenylbut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

473.1587 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.16598 214.8
[M+Na]+ 496.14792 220.6
[M-H]- 472.15142 214.7
[M+NH4]+ 491.19252 217.2
[M+K]+ 512.12186 212.2
[M+H-H2O]+ 456.15596 197.8
[M+HCOO]- 518.15690 219.3
[M+CH3COO]- 532.17255 232.6
[M+Na-2H]- 494.13337 208.4
[M]+ 473.15815 207.4
[M]- 473.15925 207.4
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.