CID 10556231

[(2r,3s,4s,5r,6s)-5-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C29H32O17
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C(=C4)O)OC)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O
InChI
InChI=1S/C29H32O17/c1-11(31)41-8-20-22(36)23(37)25(46-28-26(38)29(39,9-30)10-42-28)27(45-20)43-13-5-14(32)21-15(33)7-18(44-19(21)6-13)12-3-16(34)24(40-2)17(35)4-12/h3-7,20,22-23,25-28,30,32,34-39H,8-10H2,1-2H3/t20-,22-,23+,25-,26+,27-,28+,29-/m1/s1
InChIKey
VWXAAMROKPFVIO-WJPRWVBUSA-N
Compound name
[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.16394 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.17122 241.7
[M+Na]+ 675.15316 245.6
[M-H]- 651.15666 240.1
[M+NH4]+ 670.19776 243.7
[M+K]+ 691.12710 243.2
[M+H-H2O]+ 635.16120 233.7
[M+HCOO]- 697.16214 245.4
[M+CH3COO]- 711.17779 249.3
[M+Na-2H]- 673.13861 261.4
[M]+ 652.16339 250.9
[M]- 652.16449 250.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.