CID 157010080

55780-30-8

Structural Information

Molecular Formula
C33H40O20
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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-10-19(38)23(42)27(46)32(48-10)53-30-25(44)21(40)17(9-47-31-26(45)24(43)20(39)16(8-34)50-31)51-33(30)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1
InChIKey
PSVKHLFIIZQISP-CFRIXVKNSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.2113 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.218576 259.6
[M+Na]+ 779.200518 262.7
[M-H]- 755.204024 255.7
[M+NH4]+ 774.245123 261.1
[M+K]+ 795.174458 260.2
[M+H-H2O]+ 739.208560 256.3
[M+HCOO]- 801.209501 262.5
[M+CH3COO]- 815.225151 265.9
[M+Na-2H]- 777.185966 285.3
[M]+ 756.21075142 268.4
[M]- 756.21184858 268.4
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.