CID 470998

Nsc305787

Structural Information

Molecular Formula
C25H30Cl2N2O
SMILES
C1CCNC(C1)C(C2=CC(=NC3=C2C=C(C=C3Cl)Cl)C45CC6CC(C4)CC(C6)C5)O
InChI
InChI=1S/C25H30Cl2N2O/c26-17-8-18-19(24(30)21-3-1-2-4-28-21)10-22(29-23(18)20(27)9-17)25-11-14-5-15(12-25)7-16(6-14)13-25/h8-10,14-16,21,24,28,30H,1-7,11-13H2
InChIKey
YNGQUUFYBFKLNH-UHFFFAOYSA-N
Compound name
[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

6
Patents

444.17352 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18080 195.6
[M+Na]+ 467.16274 196.0
[M-H]- 443.16624 190.3
[M+NH4]+ 462.20734 209.0
[M+K]+ 483.13668 187.9
[M+H-H2O]+ 427.17078 183.9
[M+HCOO]- 489.17172 182.0
[M+CH3COO]- 503.18737 197.6
[M+Na-2H]- 465.14819 198.6
[M]+ 444.17297 192.0
[M]- 444.17407 192.0
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

patents stripe