CID 171121222

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

Structural Information

Molecular Formula
C24H26O15
SMILES
COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@]4([C@H](CC=C4C(=O)O)C(=CO3)C(=O)O)O)CO)O)O
InChI
InChI=1S/C24H26O15/c1-35-14-6-9(2-5-13(14)26)21(33)38-18-16(27)15(7-25)37-22(17(18)28)39-23-24(34)11(3-4-12(24)20(31)32)10(8-36-23)19(29)30/h2,4-6,8,11,15-18,22-23,25-28,34H,3,7H2,1H3,(H,29,30)(H,31,32)/t11-,15-,16+,17-,18+,22+,23+,24-/m1/s1
InChIKey
SGLVFKZARKWXQQ-YMRPECIFSA-N
Compound name
(1S,4aR,7aR)-1-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-(4-hydroxy-3-methoxybenzoyl)oxy-6-(hydroxymethyl)oxan-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

554.1272 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.13448 221.1
[M+Na]+ 577.11642 223.4
[M-H]- 553.11992 219.4
[M+NH4]+ 572.16102 222.4
[M+K]+ 593.09036 221.3
[M+H-H2O]+ 537.12446 209.7
[M+HCOO]- 599.12540 224.6
[M+CH3COO]- 613.14105 242.9
[M+Na-2H]- 575.10187 240.0
[M]+ 554.12665 229.2
[M]- 554.12775 229.2
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.