CID 439654

(s)-scoulerine

Structural Information

Molecular Formula
C19H21NO4
SMILES
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
InChI
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
InChIKey
KNWVMRVOBAFFMH-HNNXBMFYSA-N
Compound name
(13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

54
References

403
Patents

327.14706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15434 176.6
[M+Na]+ 350.13628 190.7
[M+NH4]+ 345.18088 185.2
[M+K]+ 366.11022 183.3
[M-H]- 326.13978 179.4
[M+Na-2H]- 348.12173 179.6
[M]+ 327.14651 179.4
[M]- 327.14761 179.4
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