CID 122052

Dihydropicrotoxinin

Structural Information

Molecular Formula
C15H18O6
SMILES
CC(C)C1[C@@H]2C(=O)OC1[C@@H]3[C@@]4([C@]2(CC5C4(O5)C(=O)O3)O)C
InChI
InChI=1S/C15H18O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-10,18H,4H2,1-3H3/t6?,7?,8-,9?,10-,13-,14-,15?/m1/s1
InChIKey
SJSFJVFGSPJGET-KJINDDCRSA-N
Compound name
(1R,8S,12S,13R)-1-hydroxy-13-methyl-14-propan-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

12
Patents

294.11035 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11763 163.4
[M+Na]+ 317.09957 172.6
[M+NH4]+ 312.14417 175.9
[M+K]+ 333.07351 171.3
[M-H]- 293.10307 172.9
[M+Na-2H]- 315.08502 164.3
[M]+ 294.10980 168.9
[M]- 294.11090 168.9
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