CID 447316

Fti

Structural Information

Molecular Formula
C29H21N5O
SMILES
C1C(=C(C=CN1C(=O)CC2=CN=CN2CC3=CC=C(C=C3)C#N)C#N)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C29H21N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-13,17,20H,14,18-19H2
InChIKey
AVPJPODZQRJTHL-UHFFFAOYSA-N
Compound name
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-naphthalen-1-yl-2H-pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.17462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.18190 212.4
[M+Na]+ 478.16384 222.4
[M-H]- 454.16734 214.5
[M+NH4]+ 473.20844 215.1
[M+K]+ 494.13778 209.1
[M+H-H2O]+ 438.17188 191.1
[M+HCOO]- 500.17282 219.0
[M+CH3COO]- 514.18847 214.4
[M+Na-2H]- 476.14929 208.8
[M]+ 455.17407 203.2
[M]- 455.17517 203.2
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.