CID 21668679

5-[[(2r,3r,4s,5r,6s)-5-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C33H38O20
SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
InChI
InChI=1S/C33H38O20/c1-32(45,8-20(38)39)9-21(40)48-10-19-23(41)25(43)28(53-31-29(44)33(46,11-34)12-49-31)30(51-19)52-27-24(42)22-17(37)6-14(47-2)7-18(22)50-26(27)13-3-4-15(35)16(36)5-13/h3-7,19,23,25,28-31,34-37,41,43-46H,8-12H2,1-2H3,(H,38,39)/t19-,23+,25+,28-,29+,30+,31+,32?,33-/m1/s1
InChIKey
LBWBQACKWAITFN-AZOHPAJYSA-N
Compound name
5-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.1956 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.20288 254.9
[M+Na]+ 777.18482 258.3
[M-H]- 753.18832 255.1
[M+NH4]+ 772.22942 257.0
[M+K]+ 793.15876 255.3
[M+H-H2O]+ 737.19286 246.6
[M+HCOO]- 799.19380 258.4
[M+CH3COO]- 813.20945 262.0
[M+Na-2H]- 775.17027 275.4
[M]+ 754.19505 264.1
[M]- 754.19615 264.1
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.