CID 72319

Plumieride

Structural Information

Molecular Formula
C21H26O12
SMILES
C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O
InChI
InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1
InChIKey
AOPMSFXOYJXDNJ-IRFSQMTFSA-N
Compound name
methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

54
Patents

470.14243 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.14971 200.4
[M+Na]+ 493.13165 204.3
[M-H]- 469.13515 205.8
[M+NH4]+ 488.17625 207.7
[M+K]+ 509.10559 207.0
[M+H-H2O]+ 453.13969 197.8
[M+HCOO]- 515.14063 205.8
[M+CH3COO]- 529.15628 227.9
[M+Na-2H]- 491.11710 197.4
[M]+ 470.14188 204.0
[M]- 470.14298 204.0
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.