CID 171121216

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

Structural Information

Molecular Formula
C25H28O16
SMILES
COC1=CC(=CC(=C1O)OC)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
InChI
InChI=1S/C25H28O16/c1-36-13-5-9(6-14(37-2)16(13)26)22(34)38-8-15-17(27)18(28)19(29)23(40-15)41-24-25(35)11(3-4-12(25)21(32)33)10(7-39-24)20(30)31/h4-7,11,15,17-19,23-24,26-29,35H,3,8H2,1-2H3,(H,30,31)(H,32,33)/t11-,15-,17+,18+,19-,23+,24+,25-/m1/s1
InChIKey
YOBQHPGGIQIZDE-YNYMFSJFSA-N
Compound name
(1S,4aR,7aR)-7a-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)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

584.13776 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14504 225.8
[M+Na]+ 607.12698 228.1
[M-H]- 583.13048 224.4
[M+NH4]+ 602.17158 227.2
[M+K]+ 623.10092 225.5
[M+H-H2O]+ 567.13502 214.9
[M+HCOO]- 629.13596 229.2
[M+CH3COO]- 643.15161 249.9
[M+Na-2H]- 605.11243 245.1
[M]+ 584.13721 233.6
[M]- 584.13831 233.6
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.