CID 100914220

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Structural Information

Molecular Formula
C46H55O26
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C46H54O26/c1-16-29(50)33(54)37(58)43(65-16)64-15-28-32(53)36(57)40(61)46(72-28)69-25-12-22-23(49)10-21(11-24(22)68-41(25)17-2-6-19(48)7-3-17)67-45-39(60)35(56)31(52)27(71-45)14-63-42(62)18-4-8-20(9-5-18)66-44-38(59)34(55)30(51)26(13-47)70-44/h2-12,16,26-40,43-47,50-61H,13-15H2,1H3,(H-,48,49)/p+1/t16-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,43+,44+,45+,46+/m0/s1
InChIKey
MUTUBHBFJGODGK-LUTCTDBESA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.29816 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.3054 296.8
[M+Na]+ 1046.2874 303.1
[M-H]- 1022.2909 296.6
[M+NH4]+ 1041.3320 301.0
[M+K]+ 1062.2613 299.0
[M+H-H2O]+ 1006.2954 297.2
[M+HCOO]- 1068.2964 301.4
[M+CH3COO]- 1082.3120 303.7
[M+Na-2H]- 1044.2728 328.3
[M]+ 1023.2976 321.6
[M]- 1023.2987 321.6
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.