CID 101429611

(2s,3r,4s,5s)-2-[(2r,3s,4r,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C27H31O15
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-23(36)21(34)25(19(8-28)41-27)42-26-22(35)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19+,20-,21+,22+,23+,25+,26-,27+/m0/s1
InChIKey
FTIVSPBWRBIYQF-NKXZYTEESA-O
Compound name
(2S,3R,4S,5S)-2-[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.1663 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.17358 234.9
[M+Na]+ 618.15552 240.6
[M-H]- 594.15902 229.7
[M+NH4]+ 613.20012 237.4
[M+K]+ 634.12946 236.4
[M+H-H2O]+ 578.16356 228.5
[M+HCOO]- 640.16450 239.4
[M+CH3COO]- 654.18015 243.4
[M+Na-2H]- 616.14097 259.6
[M]+ 595.16575 255.8
[M]- 595.16685 255.8
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.