CID 139597469

Ns00093972

Structural Information

Molecular Formula
C26H40O14
SMILES
C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2OC(=O)CC(C)C)CO[C@H]3[C@H](C([C@@H](C(O3)CO)OC4C(C(CO4)(CO)O)O)O)O
InChI
InChI=1S/C26H40O14/c1-11(2)4-17(30)39-23-18-12(3)15(29)5-14(18)13(7-35-23)8-36-24-20(32)19(31)21(16(6-27)38-24)40-25-22(33)26(34,9-28)10-37-25/h7,11-12,14,16,18-25,27-28,31-34H,4-6,8-10H2,1-3H3/t12-,14+,16?,18+,19?,20-,21+,22?,23-,24+,25?,26?/m0/s1
InChIKey
VKYOWGROFJYPNK-DEGRALJSSA-N
Compound name
[(1S,4aS,7R,7aS)-4-[[(2R,3S,5S)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.2418 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.249076 230.5
[M+Na]+ 599.231018 231.1
[M-H]- 575.234524 227.6
[M+NH4]+ 594.275623 231.1
[M+K]+ 615.204958 235.1
[M+H-H2O]+ 559.239060 221.9
[M+HCOO]- 621.240001 233.0
[M+CH3COO]- 635.255651 249.4
[M+Na-2H]- 597.216466 247.2
[M]+ 576.24125142 231.4
[M]- 576.24234858 231.4
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.