CID 5273607

4-(2-adamantyl)-n-(3-chloro-4-methoxy-phenyl)quinoline-2-carboxamide

Structural Information

Molecular Formula
C27H27ClN2O2
SMILES
COC1=C(C=C(C=C1)NC(=O)C2=NC3=CC=CC=C3C(=C2)C4C5CC6CC(C5)CC4C6)Cl
InChI
InChI=1S/C27H27ClN2O2/c1-32-25-7-6-19(13-22(25)28)29-27(31)24-14-21(20-4-2-3-5-23(20)30-24)26-17-9-15-8-16(11-17)12-18(26)10-15/h2-7,13-18,26H,8-12H2,1H3,(H,29,31)
InChIKey
PAQGJLLKGCMERB-UHFFFAOYSA-N
Compound name
4-(2-adamantyl)-N-(3-chloro-4-methoxyphenyl)quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.17612 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.18340 198.3
[M+Na]+ 469.16534 199.4
[M-H]- 445.16884 198.2
[M+NH4]+ 464.20994 211.6
[M+K]+ 485.13928 193.1
[M+H-H2O]+ 429.17338 186.6
[M+HCOO]- 491.17432 197.4
[M+CH3COO]- 505.18997 202.6
[M+Na-2H]- 467.15079 204.2
[M]+ 446.17557 200.5
[M]- 446.17667 200.5
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.