CID 46203140

Minnelide

Structural Information

Molecular Formula
C21H27O10P
SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OCOP(=O)(O)O)O7)COC6=O)C
InChI
InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1
InChIKey
QROUIGQWVUTWFM-RWBWCDHPSA-N
Compound name
[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxymethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

110
Patents

470.1342 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.14148 199.9
[M+Na]+ 493.12342 201.8
[M-H]- 469.12692 203.9
[M+NH4]+ 488.16802 198.7
[M+K]+ 509.09736 210.1
[M+H-H2O]+ 453.13146 197.8
[M+HCOO]- 515.13240 195.1
[M+CH3COO]- 529.14805 241.3
[M+Na-2H]- 491.10887 200.9
[M]+ 470.13365 211.8
[M]- 470.13475 211.8
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.