CID 171121219

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

Structural Information

Molecular Formula
C26H28O15
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@]4([C@H](CC=C4C(=O)O)C(=CO3)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C26H28O15/c1-37-16-8-11(2-6-15(16)27)3-7-18(28)38-10-17-19(29)20(30)21(31)24(40-17)41-25-26(36)13(4-5-14(26)23(34)35)12(9-39-25)22(32)33/h2-3,5-9,13,17,19-21,24-25,27,29-31,36H,4,10H2,1H3,(H,32,33)(H,34,35)/b7-3+/t13-,17-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey
RYOLVNBZZZXYCD-WCAFBGMKSA-N
Compound name
(1S,4aR,7aR)-7a-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-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

580.1428 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15008 225.0
[M+Na]+ 603.13202 227.2
[M-H]- 579.13552 223.4
[M+NH4]+ 598.17662 226.3
[M+K]+ 619.10596 224.9
[M+H-H2O]+ 563.14006 213.3
[M+HCOO]- 625.14100 228.4
[M+CH3COO]- 639.15665 247.4
[M+Na-2H]- 601.11747 244.0
[M]+ 580.14225 233.2
[M]- 580.14335 233.2
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.