CID 129905398

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

Structural Information

Molecular Formula
C34H48O20
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)OC)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/C34H48O20/c1-13-12-49-32(10-19(13)51-28(44)14-3-5-16(36)6-4-14)31(46)34(47)21(38)7-15(9-33(34,48-2)54-32)29(45)50-18-8-17(37)22(39)25(42)27(18)53-30-26(43)24(41)23(40)20(11-35)52-30/h3-6,13,15,17-27,30-31,35-43,46-47H,7-12H2,1-2H3/t13-,15+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+,30?,31+,32+,33-,34+/m1/s1
InChIKey
UXRNECFEDHGJEC-QRCKYBQUSA-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-trihydroxy-4'-(4-hydroxybenzoyl)oxy-7a-methoxy-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

776.27386 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.28114 258.8
[M+Na]+ 799.26308 259.7
[M-H]- 775.26658 256.1
[M+NH4]+ 794.30768 259.3
[M+K]+ 815.23702 258.4
[M+H-H2O]+ 759.27112 250.9
[M+HCOO]- 821.27206 260.7
[M+CH3COO]- 835.28771 264.2
[M+Na-2H]- 797.24853 280.9
[M]+ 776.27331 260.9
[M]- 776.27441 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.