CID 171121217

(1s,4ar,7ar)-1-[(2s,3r,4s,5r,6r)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7a-hydroxy-4a,5-dihydro-1h-cyclopenta[c]pyran-4,7-dicarboxylic acid

Structural Information

Molecular Formula
C23H24O13
SMILES
C1C=C([C@@]2([C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)O)C(=O)O)O)C(=O)O
InChI
InChI=1S/C23H24O13/c24-15-14(9-33-20(31)10-4-2-1-3-5-10)35-21(17(26)16(15)25)36-22-23(32)12(6-7-13(23)19(29)30)11(8-34-22)18(27)28/h1-5,7-8,12,14-17,21-22,24-26,32H,6,9H2,(H,27,28)(H,29,30)/t12-,14-,15+,16+,17-,21+,22+,23-/m1/s1
InChIKey
GLPWBGVLVVDDNC-LXADZVSHSA-N
Compound name
(1S,4aR,7aR)-1-[(2S,3R,4S,5R,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7a-hydroxy-4a,5-dihydro-1H-cyclopenta[c]pyran-4,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.1217 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.12898 206.7
[M+Na]+ 531.11092 208.2
[M-H]- 507.11442 210.4
[M+NH4]+ 526.15552 209.8
[M+K]+ 547.08486 211.2
[M+H-H2O]+ 491.11896 200.6
[M+HCOO]- 553.11990 210.9
[M+CH3COO]- 567.13555 232.8
[M+Na-2H]- 529.09637 203.9
[M]+ 508.12115 208.0
[M]- 508.12225 208.0
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.