CID 171120131

Elephantopinolide k

Structural Information

Molecular Formula
C15H18O7
SMILES
C[C@@]12C[C@@H]3C=C(C[C@@H]([C@@H]4[C@@H]([C@@H]1O2)OC(=O)[C@H]4OC)O)C(=O)O3
InChI
InChI=1S/C15H18O7/c1-15-5-7-3-6(13(17)20-7)4-8(16)9-10(12(15)22-15)21-14(18)11(9)19-2/h3,7-12,16H,4-5H2,1-2H3/t7-,8-,9+,10-,11-,12-,15+/m0/s1
InChIKey
FIUKLWDETUQLTL-WQPNVZCNSA-N
Compound name
(1R,3R,5S,6S,9S,10R,11S)-11-hydroxy-9-methoxy-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10526 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11254 157.9
[M+Na]+ 333.09448 169.1
[M-H]- 309.09798 162.2
[M+NH4]+ 328.13908 170.5
[M+K]+ 349.06842 169.9
[M+H-H2O]+ 293.10252 160.5
[M+HCOO]- 355.10346 168.8
[M+CH3COO]- 369.11911 203.3
[M+Na-2H]- 331.07993 162.1
[M]+ 310.10471 165.0
[M]- 310.10581 165.0
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.