CID 129905371

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

Structural Information

Molecular Formula
C33H46O18
SMILES
C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)[C@@H]([C@]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)O
InChI
InChI=1S/C33H46O18/c1-13-12-46-32(10-18(13)48-28(42)14-5-3-2-4-6-14)31(44)33(45)20(36)7-15(8-21(33)51-32)29(43)47-17-9-16(35)22(37)25(40)27(17)50-30-26(41)24(39)23(38)19(11-34)49-30/h2-6,13,15-27,30-31,34-41,44-45H,7-12H2,1H3/t13-,15+,16+,17-,18+,19-,20+,21-,22-,23-,24+,25+,26-,27+,30?,31+,32+,33-/m1/s1
InChIKey
DIHOBQVKHSIJDK-JMERKMAQSA-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,3aS,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3,3a,4-trihydroxy-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

730.26843 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.27571 255.0
[M+Na]+ 753.25765 255.5
[M-H]- 729.26115 251.4
[M+NH4]+ 748.30225 255.3
[M+K]+ 769.23159 255.9
[M+H-H2O]+ 713.26569 246.2
[M+HCOO]- 775.26663 256.8
[M+CH3COO]- 789.28228 260.4
[M+Na-2H]- 751.24310 276.5
[M]+ 730.26788 258.2
[M]- 730.26898 258.2
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.