CID 442291

Picrotin

Structural Information

Molecular Formula
C15H18O7
SMILES
C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
InChI
InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
InChIKey
RYEFFICCPKWYML-QCGISDTRSA-N
Compound name
(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

105
Patents

310.10526 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11254 159.1
[M+Na]+ 333.09448 170.5
[M-H]- 309.09798 164.6
[M+NH4]+ 328.13908 178.9
[M+K]+ 349.06842 169.6
[M+H-H2O]+ 293.10252 161.5
[M+HCOO]- 355.10346 164.9
[M+CH3COO]- 369.11911 171.0
[M+Na-2H]- 331.07993 167.1
[M]+ 310.10471 169.1
[M]- 310.10581 169.1
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.