CID 163057016

5-hydroxy-2-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-7-methoxy-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C34H42O21
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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/C34H42O21/c1-49-15-6-16-20(25(42)21(15)32-29(46)26(43)22(39)17(7-35)52-32)12(38)5-13(51-16)10-2-3-11(37)14(4-10)53-34-31(48)28(45)24(41)19(55-34)9-50-33-30(47)27(44)23(40)18(8-36)54-33/h2-6,17-19,22-24,26-37,39-48H,7-9H2,1H3/t17-,18-,19-,22-,23-,24-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1
InChIKey
VMJVTNFHNNWHNY-VPFXZQFUSA-N
Compound name
5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.22186 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.22914 263.4
[M+Na]+ 809.21108 266.6
[M-H]- 785.21458 259.8
[M+NH4]+ 804.25568 265.0
[M+K]+ 825.18502 264.0
[M+H-H2O]+ 769.21912 260.7
[M+HCOO]- 831.22006 266.2
[M+CH3COO]- 845.23571 269.6
[M+Na-2H]- 807.19653 289.6
[M]+ 786.22131 271.8
[M]- 786.22241 271.8
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.