CID 13878324

(s)-autumnaline

Structural Information

Molecular Formula
C21H27NO5
SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1CCC3=CC(=C(C(=C3)OC)OC)O)O)OC
InChI
InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/t16-/m0/s1
InChIKey
GZUNPCNPOLOTLX-INIZCTEOSA-N
Compound name
(1S)-1-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

373.18893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19621 191.1
[M+Na]+ 396.17815 204.6
[M+NH4]+ 391.22275 197.3
[M+K]+ 412.15209 197.9
[M-H]- 372.18165 193.9
[M+Na-2H]- 394.16360 195.1
[M]+ 373.18838 193.8
[M]- 373.18948 193.8
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