CID 15956252

Methyl 2,5-bis(2-adamantyl)quinoline-4-carboxylate

Structural Information

Molecular Formula
C31H37NO2
SMILES
COC(=O)C1=CC(=NC2=CC=CC(=C21)C3C4CC5CC(C4)CC3C5)C6C7CC8CC(C7)CC6C8
InChI
InChI=1S/C31H37NO2/c1-34-31(33)25-15-27(29-22-11-18-6-19(13-22)14-23(29)12-18)32-26-4-2-3-24(30(25)26)28-20-7-16-5-17(9-20)10-21(28)8-16/h2-4,15-23,28-29H,5-14H2,1H3
InChIKey
QKFSYXMNYFDQLN-UHFFFAOYSA-N
Compound name
methyl 2,5-bis(2-adamantyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.28244 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.28972 182.9
[M+Na]+ 478.27166 171.8
[M-H]- 454.27516 173.5
[M+NH4]+ 473.31626 194.7
[M+K]+ 494.24560 166.3
[M+H-H2O]+ 438.27970 164.8
[M+HCOO]- 500.28064 167.5
[M+CH3COO]- 514.29629 180.1
[M+Na-2H]- 476.25711 185.2
[M]+ 455.28189 177.2
[M]- 455.28299 177.2
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.