CID 129905345

Methyl (2s,3r,3as,4s,4's,5'r,6s,7ar)-3,3a,4-trihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-spiro[3,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylate

Structural Information

Molecular Formula
C22H28O10
SMILES
C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)[C@@H]([C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)OC)O)O)O
InChI
InChI=1S/C22H28O10/c1-11-10-30-21(9-15(11)31-19(26)12-3-5-14(23)6-4-12)20(27)22(28)16(24)7-13(18(25)29-2)8-17(22)32-21/h3-6,11,13,15-17,20,23-24,27-28H,7-10H2,1-2H3/t11-,13+,15+,16+,17-,20+,21+,22-/m1/s1
InChIKey
JKIIKYPPZSCJAR-VDYUTJPLSA-N
Compound name
methyl (2S,3R,3aS,4S,4'S,5'R,6S,7aR)-3,3a,4-trihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methylspiro[3,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.16824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.17552 200.3
[M+Na]+ 475.15746 203.9
[M-H]- 451.16096 205.1
[M+NH4]+ 470.20206 210.3
[M+K]+ 491.13140 205.0
[M+H-H2O]+ 435.16550 195.3
[M+HCOO]- 497.16644 205.3
[M+CH3COO]- 511.18209 223.3
[M+Na-2H]- 473.14291 199.4
[M]+ 452.16769 199.6
[M]- 452.16879 199.6
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.