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

literature stripe

Patent stripe

patents stripe