CID 12314029

(+)-pellotine

Structural Information

Molecular Formula
C13H19NO3
SMILES
C[C@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O
InChI
InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1
InChIKey
NKHMWHLJHODBEP-QMMMGPOBSA-N
Compound name
(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

237.13649 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 153.3
[M+Na]+ 260.12571 162.4
[M-H]- 236.12921 155.6
[M+NH4]+ 255.17031 171.2
[M+K]+ 276.09965 160.0
[M+H-H2O]+ 220.13375 146.9
[M+HCOO]- 282.13469 171.3
[M+CH3COO]- 296.15034 193.7
[M+Na-2H]- 258.11116 156.7
[M]+ 237.13594 155.6
[M]- 237.13704 155.6
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