CID 101243497

4-[[(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C37H44O24
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)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(C(=O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C37H44O24/c1-11-22(43)26(47)29(50)35(56-11)55-10-19-24(45)28(49)33(61-36-30(51)27(48)23(44)18(58-36)9-54-20(42)8-16(41)34(52)53)37(59-19)60-32-25(46)21-15(40)6-14(39)7-17(21)57-31(32)12-2-4-13(38)5-3-12/h2-7,11,16,18-19,22-24,26-30,33,35-41,43-45,47-51H,8-10H2,1H3,(H,52,53)/t11-,16?,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,33+,35+,36-,37-/m0/s1
InChIKey
DYOWATUOYNIMNN-RCPMYHSGSA-N
Compound name
4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.2222 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.22948 280.4
[M+Na]+ 895.21142 281.7
[M-H]- 871.21492 279.9
[M+NH4]+ 890.25602 282.0
[M+K]+ 911.18536 278.6
[M+H-H2O]+ 855.21946 276.2
[M+HCOO]- 917.22040 282.9
[M+CH3COO]- 931.23605 285.8
[M+Na-2H]- 893.19687 307.3
[M]+ 872.22165 290.8
[M]- 872.22275 290.8
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.