CID 5281744

Riddelline

Structural Information

Molecular Formula
C18H23NO6
SMILES
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
InChI
InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
InChIKey
SVCNNZDUGWLODJ-RAYFHMIRSA-N
Compound name
(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

53
References

18
Patents

349.15253 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15981 176.8
[M+Na]+ 372.14175 183.8
[M-H]- 348.14525 176.9
[M+NH4]+ 367.18635 190.1
[M+K]+ 388.11569 182.1
[M+H-H2O]+ 332.14979 177.0
[M+HCOO]- 394.15073 186.6
[M+CH3COO]- 408.16638 203.1
[M+Na-2H]- 370.12720 175.1
[M]+ 349.15198 173.6
[M]- 349.15308 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.