CID 102076717

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

Structural Information

Molecular Formula
C31H36O18
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O
InChI
InChI=1S/C31H36O18/c32-7-18-23(39)25(41)27(43)31(48-18)47-17-6-16-19(12(34)5-15(46-16)10-1-3-11(33)4-2-10)24(40)20(17)28-29(22(38)14(36)8-44-28)49-30-26(42)21(37)13(35)9-45-30/h1-6,13-14,18,21-23,25-33,35-43H,7-9H2/t13-,14-,18+,21-,22-,23+,25-,26+,27+,28-,29+,30-,31+/m0/s1
InChIKey
KRNULZZOBAWHRO-NTLWHERGSA-N
Compound name
6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(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

696.1902 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.19748 250.8
[M+Na]+ 719.17942 253.6
[M-H]- 695.18292 246.2
[M+NH4]+ 714.22402 252.1
[M+K]+ 735.15336 251.8
[M+H-H2O]+ 679.18746 246.2
[M+HCOO]- 741.18840 253.6
[M+CH3COO]- 755.20405 257.3
[M+Na-2H]- 717.16487 275.6
[M]+ 696.18965 260.1
[M]- 696.19075 260.1
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.