CID 49776806

Trihydroxy-trimethyl-(4-methyl-5-oxo-2h-furan-2-yl)[?]one

Structural Information

Molecular Formula
C28H36O9
SMILES
C[C@H]1[C@H]2CC=C3[C@@]2([C@H](C[C@]4([C@H]3[C@@H](C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)O)O)O[C@@H]1C7C=C(C(=O)O7)C
InChI
InChI=1S/C28H36O9/c1-12-7-17(34-24(12)32)23-13(2)14-5-6-15-22-16(29)8-18-25(3,4)35-20-9-21(31)36-27(18,20)11-26(22,33)10-19(30)28(14,15)37-23/h6-7,13-14,16-20,22-23,29-30,33H,5,8-11H2,1-4H3/t13-,14+,16+,17?,18-,19-,20+,22+,23-,26-,27+,28-/m0/s1
InChIKey
DBZQQSSVNJNBJN-MCNDVXBVSA-N
Compound name
(1S,3R,7R,10S,12R,13R,17R,18S,19S,21S,22S)-1,12,22-trihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.23596 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.24324 212.8
[M+Na]+ 539.22518 219.5
[M-H]- 515.22868 224.9
[M+NH4]+ 534.26978 230.7
[M+K]+ 555.19912 215.9
[M+H-H2O]+ 499.23322 216.2
[M+HCOO]- 561.23416 215.3
[M+CH3COO]- 575.24981 220.3
[M+Na-2H]- 537.21063 207.0
[M]+ 516.23541 213.5
[M]- 516.23651 213.5
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

No patent data available for this compound.