CID 5279835

676489-50-2

Structural Information

Molecular Formula
C27H22N6O3
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=NC=CN=C5
InChI
InChI=1S/C27H22N6O3/c1-36-22-16-32-24(21-15-29-9-10-30-21)25-23(22)20(14-31-25)26(34)27(35)33-11-7-18(8-12-33)19(13-28)17-5-3-2-4-6-17/h2-6,9-10,14-16,31H,7-8,11-12H2,1H3
InChIKey
VKIVEQAIBQDOFV-UHFFFAOYSA-N
Compound name
2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

73
Patents

478.17532 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18260 214.1
[M+Na]+ 501.16454 220.3
[M-H]- 477.16804 215.3
[M+NH4]+ 496.20914 213.8
[M+K]+ 517.13848 209.5
[M+H-H2O]+ 461.17258 193.4
[M+HCOO]- 523.17352 219.9
[M+CH3COO]- 537.18917 216.8
[M+Na-2H]- 499.14999 210.9
[M]+ 478.17477 204.9
[M]- 478.17587 204.9
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.