CID 21635703

Htwhbdqxgxogdg-lrvwmxcdsa-

Structural Information

Molecular Formula
C49H58O26
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)OC)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/C49H58O26/c1-17-31(54)36(59)39(62)46(67-17)66-16-28-34(57)43(73-29(53)12-7-20-5-9-22(50)10-6-20)45(75-48-41(64)38(61)33(56)19(3)69-48)49(72-28)74-44-35(58)30-25(52)14-23(70-47-40(63)37(60)32(55)18(2)68-47)15-27(30)71-42(44)21-8-11-24(51)26(13-21)65-4/h5-15,17-19,28,31-34,36-41,43,45-52,54-57,59-64H,16H2,1-4H3/b12-7+/t17-,18-,19-,28+,31-,32-,33-,34-,36+,37+,38+,39+,40+,41+,43-,45+,46+,47-,48-,49-/m0/s1
InChIKey
HTWHBDQXGXOGDG-LRVWMXCDSA-N
Compound name
[(2S,3R,4S,5S,6R)-5-hydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-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

1062.3217 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.3290 310.4
[M+Na]+ 1085.3109 315.2
[M-H]- 1061.3144 311.4
[M+NH4]+ 1080.3555 313.6
[M+K]+ 1101.2849 309.4
[M+H-H2O]+ 1045.3190 309.9
[M+HCOO]- 1107.3199 313.7
[M+CH3COO]- 1121.3356 315.8
[M+Na-2H]- 1083.2964 339.9
[M]+ 1062.3212 325.2
[M]- 1062.3222 325.2
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.