CID 129906878

[(2r,3s,4s,5r)-3,4-dihydroxy-2,5-dimethoxy-tetrahydrofuran-3-yl]-methyl-[?]dione

Structural Information

Molecular Formula
C22H30O9
SMILES
C[C@]12CC(OC(=O)[C@@H]1CC[C@]34C2CCC=C3C(=O)OC4)[C@]5([C@@H]([C@@H](O[C@H]5OC)OC)O)O
InChI
InChI=1S/C22H30O9/c1-20-9-14(22(26)15(23)18(27-2)31-19(22)28-3)30-17(25)11(20)7-8-21-10-29-16(24)12(21)5-4-6-13(20)21/h5,11,13-15,18-19,23,26H,4,6-10H2,1-3H3/t11-,13?,14?,15+,18+,19+,20-,21+,22+/m0/s1
InChIKey
VHIXROBYTJIHMJ-CBFXIGMLSA-N
Compound name
(1S,4R,9R)-7-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.189 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.19628 193.8
[M+Na]+ 461.17822 199.5
[M-H]- 437.18172 201.8
[M+NH4]+ 456.22282 209.7
[M+K]+ 477.15216 200.2
[M+H-H2O]+ 421.18626 190.6
[M+HCOO]- 483.18720 198.8
[M+CH3COO]- 497.20285 225.7
[M+Na-2H]- 459.16367 194.8
[M]+ 438.18845 195.2
[M]- 438.18955 195.2
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.