CID 16727760

Chembl388196

Structural Information

Molecular Formula
C27H27N3O
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=CC=CC=C6
InChI
InChI=1S/C27H27N3O/c31-26(30-28-17-18-6-2-1-3-7-18)25-13-23(22-8-4-5-9-24(22)29-25)27-14-19-10-20(15-27)12-21(11-19)16-27/h1-9,13,17,19-21H,10-12,14-16H2,(H,30,31)/b28-17+
InChIKey
YGTJKTHKELLYOK-OGLMXYFKSA-N
Compound name
4-(1-adamantyl)-N-[(E)-benzylideneamino]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.21542 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.22270 184.3
[M+Na]+ 432.20464 183.7
[M-H]- 408.20814 184.8
[M+NH4]+ 427.24924 199.7
[M+K]+ 448.17858 177.4
[M+H-H2O]+ 392.21268 170.1
[M+HCOO]- 454.21362 190.3
[M+CH3COO]- 468.22927 189.1
[M+Na-2H]- 430.19009 194.6
[M]+ 409.21487 182.3
[M]- 409.21597 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.