CID 509254

(3s,5r,6r,7ar)-3a,5-dihydroxy-6-(hydroxymethyl)-3-(6-hydroxy-5-methyl-1-methylene-hexyl)-3,5,6,7a-tetrahydro-2h-furo[2,3-b]pyran-4-one

Structural Information

Molecular Formula
C16H26O7
SMILES
CC(CCCC(=C)[C@H]1CO[C@H]2C1(C(=O)[C@@H]([C@H](O2)CO)O)O)CO
InChI
InChI=1S/C16H26O7/c1-9(6-17)4-3-5-10(2)11-8-22-15-16(11,21)14(20)13(19)12(7-18)23-15/h9,11-13,15,17-19,21H,2-8H2,1H3/t9?,11-,12-,13-,15-,16?/m1/s1
InChIKey
NANDZXMYUZSLCO-VOOHJOOGSA-N
Compound name
(3S,5R,6R,7aR)-3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.16785 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17513 177.0
[M+Na]+ 353.15707 180.9
[M-H]- 329.16057 176.3
[M+NH4]+ 348.20167 190.3
[M+K]+ 369.13101 179.9
[M+H-H2O]+ 313.16511 173.5
[M+HCOO]- 375.16605 185.5
[M+CH3COO]- 389.18170 202.2
[M+Na-2H]- 351.14252 175.7
[M]+ 330.16730 176.7
[M]- 330.16840 176.7
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.