CID 16126746

Chembl390506

Structural Information

Molecular Formula
C27H26ClN3O
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=CC=CC=C6Cl
InChI
InChI=1S/C27H26ClN3O/c28-23-7-3-1-5-20(23)16-29-31-26(32)25-12-22(21-6-2-4-8-24(21)30-25)27-13-17-9-18(14-27)11-19(10-17)15-27/h1-8,12,16-19H,9-11,13-15H2,(H,31,32)/b29-16+
InChIKey
ISMLUTWTPKEWDL-MUFRIFMGSA-N
Compound name
4-(1-adamantyl)-N-[(E)-(2-chlorophenyl)methylideneamino]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.17645 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18373 193.8
[M+Na]+ 466.16567 194.9
[M-H]- 442.16917 194.3
[M+NH4]+ 461.21027 209.0
[M+K]+ 482.13961 187.8
[M+H-H2O]+ 426.17371 180.5
[M+HCOO]- 488.17465 195.6
[M+CH3COO]- 502.19030 198.4
[M+Na-2H]- 464.15112 202.8
[M]+ 443.17590 194.7
[M]- 443.17700 194.7
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.