CID 5273603

4-(2-adamantyl)-n-heptyl-quinoline-2-carboxamide

Structural Information

Molecular Formula
C27H36N2O
SMILES
CCCCCCCNC(=O)C1=NC2=CC=CC=C2C(=C1)C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C27H36N2O/c1-2-3-4-5-8-11-28-27(30)25-17-23(22-9-6-7-10-24(22)29-25)26-20-13-18-12-19(15-20)16-21(26)14-18/h6-7,9-10,17-21,26H,2-5,8,11-16H2,1H3,(H,28,30)
InChIKey
SIDXBVCLERCLFJ-UHFFFAOYSA-N
Compound name
4-(2-adamantyl)-N-heptylquinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.28278 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29006 196.4
[M+Na]+ 427.27200 194.0
[M-H]- 403.27550 192.2
[M+NH4]+ 422.31660 210.6
[M+K]+ 443.24594 187.7
[M+H-H2O]+ 387.28004 184.9
[M+HCOO]- 449.28098 198.2
[M+CH3COO]- 463.29663 199.6
[M+Na-2H]- 425.25745 201.4
[M]+ 404.28223 196.3
[M]- 404.28333 196.3
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.