CID 5279834

Schembl12828494

Structural Information

Molecular Formula
C25H21N7O3
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)N5C=NC=N5
InChI
InChI=1S/C25H21N7O3/c1-35-20-13-29-24(32-15-27-14-30-32)22-21(20)19(12-28-22)23(33)25(34)31-9-7-17(8-10-31)18(11-26)16-5-3-2-4-6-16/h2-6,12-15,28H,7-10H2,1H3
InChIKey
LDIOPVSRBGAFPP-UHFFFAOYSA-N
Compound name
2-[1-[2-[4-methoxy-7-(1,2,4-triazol-1-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

0
References

4
Patents

467.1706 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.17788 206.6
[M+Na]+ 490.15982 213.0
[M-H]- 466.16332 207.5
[M+NH4]+ 485.20442 207.2
[M+K]+ 506.13376 203.3
[M+H-H2O]+ 450.16786 186.2
[M+HCOO]- 512.16880 212.7
[M+CH3COO]- 526.18445 209.7
[M+Na-2H]- 488.14527 201.5
[M]+ 467.17005 198.3
[M]- 467.17115 198.3
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.