CID 14779713

[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H35O19
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C31H34O19/c1-10(32)44-8-20-23(38)25(40)27(42)30(49-20)47-18-6-13(34)5-17-14(18)7-19(29(46-17)12-3-15(35)22(37)16(36)4-12)48-31-28(43)26(41)24(39)21(50-31)9-45-11(2)33/h3-7,20-21,23-28,30-31,38-43H,8-9H2,1-2H3,(H3-,34,35,36,37)/p+1/t20-,21-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKey
KCSOXZNFQZDAHM-IOUFFHECSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.17725 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.18453 251.5
[M+Na]+ 734.16647 256.2
[M-H]- 710.16997 249.0
[M+NH4]+ 729.21107 254.4
[M+K]+ 750.14041 250.8
[M+H-H2O]+ 694.17451 245.8
[M+HCOO]- 756.17545 255.9
[M+CH3COO]- 770.19110 259.5
[M+Na-2H]- 732.15192 278.1
[M]+ 711.17670 274.4
[M]- 711.17780 274.4
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.