CID 101617546

(2s,3s,4s,5r,6r)-6-[(2s,3r,4s,5s,6r)-5-(2-carboxyacetyl)oxy-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C30H31O20
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)CC(=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C30H30O20/c31-8-17-25(48-19(38)7-18(36)37)23(42)27(50-29-22(41)20(39)21(40)26(49-29)28(43)44)30(47-17)46-16-6-11-13(34)4-10(32)5-15(11)45-24(16)9-1-2-12(33)14(35)3-9/h1-6,17,20-23,25-27,29-31,39-42H,7-8H2,(H5-,32,33,34,35,36,37,43,44)/p+1/t17-,20+,21+,22-,23+,25-,26+,27-,29+,30-/m1/s1
InChIKey
HGNJMFMOAOMZKL-XVBFHDPJSA-O
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-5-(2-carboxyacetyl)oxy-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.14087 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.14815 249.0
[M+Na]+ 734.13009 252.7
[M-H]- 710.13359 247.1
[M+NH4]+ 729.17469 251.8
[M+K]+ 750.10403 248.4
[M+H-H2O]+ 694.13813 242.7
[M+HCOO]- 756.13907 253.3
[M+CH3COO]- 770.15472 257.0
[M+Na-2H]- 732.11554 275.6
[M]+ 711.14032 272.2
[M]- 711.14142 272.2
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.