CID 171121220

(1s,4ar,7ar)-7a-hydroxy-1-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(e)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5-dihydro-1h-cyclopenta[c]pyran-4,7-dicarboxylic acid

Structural Information

Molecular Formula
C25H26O13
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)/C=C/C4=CC=CC=C4)O)O)O)C(=O)O)O)C(=O)O
InChI
InChI=1S/C25H26O13/c26-17(9-6-12-4-2-1-3-5-12)35-11-16-18(27)19(28)20(29)23(37-16)38-24-25(34)14(7-8-15(25)22(32)33)13(10-36-24)21(30)31/h1-6,8-10,14,16,18-20,23-24,27-29,34H,7,11H2,(H,30,31)(H,32,33)/b9-6+/t14-,16-,18+,19+,20-,23+,24+,25-/m1/s1
InChIKey
FCWMFHCKWKKWPV-VAYBDKCBSA-N
Compound name
(1S,4aR,7aR)-7a-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-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

534.1373 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14458 214.5
[M+Na]+ 557.12652 215.4
[M-H]- 533.13002 217.9
[M+NH4]+ 552.17112 216.5
[M+K]+ 573.10046 217.6
[M+H-H2O]+ 517.13456 208.2
[M+HCOO]- 579.13550 218.2
[M+CH3COO]- 593.15115 237.4
[M+Na-2H]- 555.11197 210.9
[M]+ 534.13675 215.7
[M]- 534.13785 215.7
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.