CID 101872126

[(2r,3r,4s,5s,6s)-2-[[(2r,3r,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-6-methyl-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate

Structural Information

Molecular Formula
C35H42O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2OC(=O)C)O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)O)O)O
InChI
InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)54-29-12(2)50-33(28(47)32(29)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)55-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25-,26+,27+,28+,29-,32-,33+,34-,35-/m0/s1
InChIKey
XPKGZGVHRJPRJJ-IREXVCFXSA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.2269 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.23418 267.7
[M+Na]+ 805.21612 270.5
[M-H]- 781.21962 265.1
[M+NH4]+ 800.26072 269.4
[M+K]+ 821.19006 266.4
[M+H-H2O]+ 765.22416 263.7
[M+HCOO]- 827.22510 270.6
[M+CH3COO]- 841.24075 273.9
[M+Na-2H]- 803.20157 293.8
[M]+ 782.22635 278.7
[M]- 782.22745 278.7
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.