CID 3032994

N-n-butylnorapomorphine hydrochloride

Structural Information

Molecular Formula
C20H23NO2
SMILES
CCCCN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O
InChI
InChI=1S/C20H23NO2/c1-2-3-10-21-11-9-13-5-4-6-15-18(13)16(21)12-14-7-8-17(22)20(23)19(14)15/h4-8,16,22-23H,2-3,9-12H2,1H3/t16-/m1/s1
InChIKey
KKOAATHEEIAHAL-MRXNPFEDSA-N
Compound name
(6aR)-6-butyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.17288 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18016 174.8
[M+Na]+ 332.16210 181.6
[M-H]- 308.16560 175.6
[M+NH4]+ 327.20670 190.4
[M+K]+ 348.13604 175.1
[M+H-H2O]+ 292.17014 166.4
[M+HCOO]- 354.17108 186.3
[M+CH3COO]- 368.18673 183.7
[M+Na-2H]- 330.14755 179.2
[M]+ 309.17233 173.7
[M]- 309.17343 173.7
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.