CID 453214

15-demethyl plumieride

Structural Information

Molecular Formula
C20H24O12
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1
InChIKey
XFIOZCMKPNZOII-RJMCEWFISA-N
Compound name
methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-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

3726
References

0
Patents

456.12677 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13405 195.8
[M+Na]+ 479.11599 200.5
[M-H]- 455.11949 201.4
[M+NH4]+ 474.16059 203.8
[M+K]+ 495.08993 202.6
[M+H-H2O]+ 439.12403 192.9
[M+HCOO]- 501.12497 202.5
[M+CH3COO]- 515.14062 223.9
[M+Na-2H]- 477.10144 194.3
[M]+ 456.12622 199.6
[M]- 456.12732 199.6
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