CID 101525460

3-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C39H50O24
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[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)29(51)35(63-38-32(54)28(50)23(45)18(9-40)60-38)39(61-19)62-34-25(47)20-16(42)7-15(58-37-31(53)27(49)22(44)12(2)57-37)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-32,35-46,48-54H,9-10H2,1-2H3/t11-,12-,18+,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m0/s1
InChIKey
CGBWBDPNSXERKW-SUHZTNNESA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.2692 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.27648 282.4
[M+Na]+ 925.25842 285.7
[M-H]- 901.26192 279.8
[M+NH4]+ 920.30302 284.4
[M+K]+ 941.23236 283.4
[M+H-H2O]+ 885.26646 283.1
[M+HCOO]- 947.26740 285.2
[M+CH3COO]- 961.28305 288.0
[M+Na-2H]- 923.24387 310.8
[M]+ 902.26865 291.6
[M]- 902.26975 291.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.