CID 90659156

3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Structural Information

Molecular Formula
C45H48O27
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5=C(C=C6C(=CC(=O)C=C6O5)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)CC(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C45H48O27/c46-13-26-33(55)36(58)39(61)43(70-26)67-23-7-17(8-24(32(23)54)68-44-40(62)37(59)34(56)27(71-44)14-64-30(52)6-3-16-1-4-18(47)5-2-16)42-25(11-20-21(49)9-19(48)10-22(20)66-42)69-45-41(63)38(60)35(57)28(72-45)15-65-31(53)12-29(50)51/h1-11,26-28,33-41,43-47,49,54-63H,12-15H2,(H,50,51)/b6-3+/t26-,27-,28+,33-,34-,35+,36+,37+,38-,39-,40-,41+,43+,44+,45-/m0/s1
InChIKey
KVCQTZKHGGJWHT-DSKYNMIXSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1020.2383 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.2456 302.2
[M+Na]+ 1043.2275 304.2
[M+NH4]+ 1038.2721 304.6
[M+K]+ 1059.2015 309.4
[M-H]- 1019.2310 299.9
[M+Na-2H]- 1041.2130 329.2
[M]+ 1020.2378 303.5
[M]- 1020.2388 303.5
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.