CID 129905396

[(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)-3,3a,4,7a-tetrahydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-spiro[4,5,6,7-tetrahydro-3h-benzofuran-2,2'-tetrahydropyran]-6-carboxylate

Structural Information

Molecular Formula
C33H46O20
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@]4(O2)O)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/C33H46O20/c1-12-11-48-31(9-18(12)50-27(43)13-2-4-15(35)5-3-13)30(45)33(47)20(37)6-14(8-32(33,46)53-31)28(44)49-17-7-16(36)21(38)24(41)26(17)52-29-25(42)23(40)22(39)19(10-34)51-29/h2-5,12,14,16-26,29-30,34-42,45-47H,6-11H2,1H3/t12-,14+,16+,17-,18+,19-,20+,21-,22-,23+,24+,25-,26+,29?,30+,31+,32-,33+/m1/s1
InChIKey
OGFDCSMCNVDBKD-YHFAHYDQSA-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)-3,3a,4,7a-tetrahydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methylspiro[4,5,6,7-tetrahydro-3H-1-benzofuran-2,2'-oxane]-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.25824 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.26552 255.3
[M+Na]+ 785.24746 256.1
[M-H]- 761.25096 252.4
[M+NH4]+ 780.29206 255.7
[M+K]+ 801.22140 255.6
[M+H-H2O]+ 745.25550 247.4
[M+HCOO]- 807.25644 257.2
[M+CH3COO]- 821.27209 260.7
[M+Na-2H]- 783.23291 277.4
[M]+ 762.25769 257.1
[M]- 762.25879 257.1
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.