CID 169502216

Hydroxydesmethylquinine

Structural Information

Molecular Formula
C19H22N2O3
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC(=O)NC4=C3C=C(C=C4)O)O
InChI
InChI=1S/C19H22N2O3/c1-2-11-10-21-6-5-12(11)7-17(21)19(24)15-9-18(23)20-16-4-3-13(22)8-14(15)16/h2-4,8-9,11-12,17,19,22,24H,1,5-7,10H2,(H,20,23)/t11-,12-,17-,19+/m0/s1
InChIKey
XBGVSCOXCKMAMX-MBDDYFIWSA-N
Compound name
4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-hydroxy-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 174.6
[M+Na]+ 349.15228 178.4
[M-H]- 325.15578 168.6
[M+NH4]+ 344.19688 189.0
[M+K]+ 365.12622 172.2
[M+H-H2O]+ 309.16032 166.7
[M+HCOO]- 371.16126 176.8
[M+CH3COO]- 385.17691 180.5
[M+Na-2H]- 347.13773 181.2
[M]+ 326.16251 172.8
[M]- 326.16361 172.8
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.