CID 16727547

Chembl389504

Structural Information

Molecular Formula
C28H29N3O2
SMILES
COC1=CC=C(C=C1)/C=N/NC(=O)C2=NC3=CC=CC=C3C(=C2)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C28H29N3O2/c1-33-22-8-6-18(7-9-22)17-29-31-27(32)26-13-24(23-4-2-3-5-25(23)30-26)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,17,19-21H,10-12,14-16H2,1H3,(H,31,32)/b29-17+
InChIKey
JAIAMUAUSAHAOI-STBIYBPSSA-N
Compound name
4-(1-adamantyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.22598 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.23326 193.1
[M+Na]+ 462.21520 192.4
[M-H]- 438.21870 193.6
[M+NH4]+ 457.25980 207.4
[M+K]+ 478.18914 187.0
[M+H-H2O]+ 422.22324 178.8
[M+HCOO]- 484.22418 198.6
[M+CH3COO]- 498.23983 197.4
[M+Na-2H]- 460.20065 202.5
[M]+ 439.22543 193.0
[M]- 439.22653 193.0
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.