CID 21635701

Tupgagljiihdnh-sncyhmeesa-

Structural Information

Molecular Formula
C48H56O26
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=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)OC(=O)/C=C/C8=CC=C(C=C8)O)O)O)O)O
InChI
InChI=1S/C48H56O26/c1-16-30(54)35(59)38(62)45(66-16)65-15-27-33(57)42(72-28(53)11-6-19-4-8-21(49)9-5-19)44(74-47-40(64)37(61)32(56)18(3)68-47)48(71-27)73-43-34(58)29-25(52)13-22(69-46-39(63)36(60)31(55)17(2)67-46)14-26(29)70-41(43)20-7-10-23(50)24(51)12-20/h4-14,16-18,27,30-33,35-40,42,44-52,54-57,59-64H,15H2,1-3H3/b11-6+/t16-,17-,18-,27+,30-,31-,32-,33-,35+,36+,37+,38+,39+,40+,42-,44+,45+,46-,47-,48-/m0/s1
InChIKey
TUPGAGLJIIHDNH-SNCYHMEESA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-hydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.306 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.3133 306.8
[M+Na]+ 1071.2952 311.6
[M-H]- 1047.2987 307.6
[M+NH4]+ 1066.3398 310.0
[M+K]+ 1087.2692 306.4
[M+H-H2O]+ 1031.3033 306.4
[M+HCOO]- 1093.3042 310.2
[M+CH3COO]- 1107.3199 312.3
[M+Na-2H]- 1069.2807 336.3
[M]+ 1048.3055 321.3
[M]- 1048.3065 321.3
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.