CID 165279

(+)-ochotensine

Structural Information

Molecular Formula
C21H21NO4
SMILES
CN1CCC2=CC(=C(C=C2C13CC4=C(C3=C)C=CC5=C4OCO5)OC)O
InChI
InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3
InChIKey
MDAWGFZRYVVBAS-UHFFFAOYSA-N
Compound name
7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.14706 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 182.1
[M+Na]+ 374.13628 192.3
[M-H]- 350.13978 189.9
[M+NH4]+ 369.18088 199.9
[M+K]+ 390.11022 188.4
[M+H-H2O]+ 334.14432 176.0
[M+HCOO]- 396.14526 195.0
[M+CH3COO]- 410.16091 193.1
[M+Na-2H]- 372.12173 183.3
[M]+ 351.14651 184.1
[M]- 351.14761 184.1
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