CID 15138464

7-[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C33H40O21
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H40O21/c1-9-28(53-32-25(45)22(42)19(39)16(7-34)51-32)24(44)27(47)31(48-9)49-11-5-14(38)18-15(6-11)50-29(10-2-3-12(36)13(37)4-10)30(21(18)41)54-33-26(46)23(43)20(40)17(8-35)52-33/h2-6,9,16-17,19-20,22-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19+,20+,22-,23-,24-,25+,26+,27+,28-,31-,32-,33-/m0/s1
InChIKey
LDJDNEHEXIQBED-YOAGSVDMSA-N
Compound name
7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.20624 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.213516 260.8
[M+Na]+ 795.195458 264.0
[M-H]- 771.198964 257.2
[M+NH4]+ 790.240063 262.4
[M+K]+ 811.169398 261.6
[M+H-H2O]+ 755.203500 258.2
[M+HCOO]- 817.204441 263.7
[M+CH3COO]- 831.220091 267.1
[M+Na-2H]- 793.180906 286.9
[M]+ 772.20569142 269.2
[M]- 772.20678858 269.2
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.