CID 102064904

[(2s,3r,4r,5s,6s)-2-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Structural Information

Molecular Formula
C36H44O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)OC(=O)C)O
InChI
InChI=1S/C36H44O20/c1-13-25(41)32(51-14(2)38)31(47)35(50-13)56-33-29(45)27(43)23(12-49-34-30(46)28(44)26(42)22(11-37)54-34)55-36(33)52-17-8-18(39)24-19(40)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-37,39,41-47H,11-12H2,1-3H3/t13-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+/m0/s1
InChIKey
CQOUYNHJMDGOBI-QUPDQKRCSA-N
Compound name
[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.2426 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.24988 271.8
[M+Na]+ 819.23182 274.2
[M-H]- 795.23532 269.0
[M+NH4]+ 814.27642 273.2
[M+K]+ 835.20576 269.8
[M+H-H2O]+ 779.23986 267.1
[M+HCOO]- 841.24080 274.3
[M+CH3COO]- 855.25645 277.5
[M+Na-2H]- 817.21727 297.2
[M]+ 796.24205 282.3
[M]- 796.24315 282.3
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.