CID 165413972

[(4as,5r,5's,6r,8r)-8-[[(2r,3r,4s,5s,6r)-3-acetoxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5'-(3-furyl)-6-methyl-2'-oxo-spiro[3,4,4a,6,7,8-hexahydro-2h-naphthalene-5,3'-tetrahydrofuran]-1-yl]methyl acetate

Structural Information

Molecular Formula
C30H40O12
SMILES
C[C@@H]1C[C@H](C2=C(CCC[C@@H]2[C@@]13C[C@H](OC3=O)C4=COC=C4)COC(=O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C
InChI
InChI=1S/C30H40O12/c1-15-9-20(14-39-28-27(40-17(3)33)26(35)25(34)23(11-31)41-28)24-19(13-38-16(2)32)5-4-6-21(24)30(15)10-22(42-29(30)36)18-7-8-37-12-18/h7-8,12,15,20-23,25-28,31,34-35H,4-6,9-11,13-14H2,1-3H3/t15-,20+,21+,22+,23-,25-,26+,27-,28-,30-/m1/s1
InChIKey
FQJAFSOOCJTVRZ-OTJADCEXSA-N
Compound name
[(4aS,5R,5'S,6R,8R)-8-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.25195 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.25923 233.5
[M+Na]+ 615.24117 233.7
[M-H]- 591.24467 242.7
[M+NH4]+ 610.28577 236.6
[M+K]+ 631.21511 236.6
[M+H-H2O]+ 575.24921 229.3
[M+HCOO]- 637.25015 235.9
[M+CH3COO]- 651.26580 255.1
[M+Na-2H]- 613.22662 225.6
[M]+ 592.25140 236.2
[M]- 592.25250 236.2
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.