CID 101701639

(3s,3ar,4s,9as,9br)-4-hydroxy-3,6-dimethyl-9-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Structural Information

Molecular Formula
C21H28O10
SMILES
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O
InChI
InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1
InChIKey
ZEMSXERQBUSFBA-YNZHIRHJSA-N
Compound name
(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

440.16824 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17552 203.5
[M+Na]+ 463.15746 207.4
[M+NH4]+ 458.20206 205.5
[M+K]+ 479.13140 211.5
[M-H]- 439.16096 203.5
[M+Na-2H]- 461.14291 196.5
[M]+ 440.16769 203.4
[M]- 440.16879 203.4
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

patents stripe