CID 442487

Lyconnotine

Structural Information

Molecular Formula
C17H25NO3
SMILES
CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC
InChI
InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12?,14-,15-,17-/m1/s1
InChIKey
YHPKLMGYAYSJRU-UYPCIZBGSA-N
Compound name
methyl 3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

291.18344 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.190716 171.1
[M+Na]+ 314.172658 174.4
[M-H]- 290.176164 171.1
[M+NH4]+ 309.217263 188.3
[M+K]+ 330.146598 171.5
[M+H-H2O]+ 274.180700 163.7
[M+HCOO]- 336.181641 181.0
[M+CH3COO]- 350.197291 201.9
[M+Na-2H]- 312.158106 173.5
[M]+ 291.18289142 167.9
[M]- 291.18398858 167.9
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