CID 111117

6'-hydroxydihydrocinchonidine

Structural Information

Molecular Formula
C19H24N2O2
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O
InChI
InChI=1S/C19H24N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h3-5,7,10,12-13,18-19,22-23H,2,6,8-9,11H2,1H3/t12-,13-,18-,19+/m0/s1
InChIKey
RASAUPYEBCYZRS-BIPCEHGGSA-N
Compound name
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

312.18378 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.191056 172.5
[M+Na]+ 335.172998 175.4
[M-H]- 311.176504 167.5
[M+NH4]+ 330.217603 188.1
[M+K]+ 351.146938 170.3
[M+H-H2O]+ 295.181040 163.9
[M+HCOO]- 357.181981 175.7
[M+CH3COO]- 371.197631 178.8
[M+Na-2H]- 333.158446 179.8
[M]+ 312.18323142 171.7
[M]- 312.18432858 171.7
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

patents stripe