CID 129905435

[(1r,2r,3s,4r,5s)-3,4,5-trihydroxy-2-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexyl] (2s,3r,3ar,4s,4's,5'r,6s,7ar)-3,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-spiro[3a,4,5,6,7,7a-hexahydro-3h-benzofuran-2,2'-tetrahydropyran]-6-carboxylate

Structural Information

Molecular Formula
C33H46O18
SMILES
C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)[C@@H]([C@H]4[C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@@H]5C[C@@H]([C@H]([C@@H]([C@H]5OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H46O18/c1-12-11-46-33(9-20(12)48-30(44)13-2-4-15(35)5-3-13)29(43)22-16(36)6-14(7-18(22)51-33)31(45)47-19-8-17(37)23(38)26(41)28(19)50-32-27(42)25(40)24(39)21(10-34)49-32/h2-5,12,14,16-29,32,34-43H,6-11H2,1H3/t12-,14+,16+,17+,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29-,32?,33+/m1/s1
InChIKey
YBHJLODKKYSYIB-KTONMFRVSA-N
Compound name
[(1R,2R,3S,4R,5S)-3,4,5-trihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] (2S,3R,3aR,4S,4'S,5'R,6S,7aR)-3,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.26843 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.27571 257.3
[M+Na]+ 753.25765 257.6
[M-H]- 729.26115 253.4
[M+NH4]+ 748.30225 257.6
[M+K]+ 769.23159 259.1
[M+H-H2O]+ 713.26569 248.8
[M+HCOO]- 775.26663 259.0
[M+CH3COO]- 789.28228 262.5
[M+Na-2H]- 751.24310 278.8
[M]+ 730.26788 260.9
[M]- 730.26898 260.9
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.