CID 102277919

7-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-5,6-dimethoxychromen-4-one

Structural Information

Molecular Formula
C31H38O17
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)OC)OC)OC
InChI
InChI=1S/C31H38O17/c1-40-14-6-5-12(7-16(14)41-2)15-8-13(34)21-17(44-15)9-18(28(42-3)29(21)43-4)45-30-26(39)24(37)27(20(11-33)47-30)48-31-25(38)23(36)22(35)19(10-32)46-31/h5-9,19-20,22-27,30-33,35-39H,10-11H2,1-4H3/t19-,20-,22-,23+,24-,25-,26-,27-,30-,31+/m1/s1
InChIKey
NFQSGUMEUIEJAI-XFJVUAJXSA-N
Compound name
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-5,6-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2109 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.21818 252.9
[M+Na]+ 705.20012 256.7
[M-H]- 681.20362 249.1
[M+NH4]+ 700.24472 254.2
[M+K]+ 721.17406 250.5
[M+H-H2O]+ 665.20816 246.0
[M+HCOO]- 727.20910 255.9
[M+CH3COO]- 741.22475 259.5
[M+Na-2H]- 703.18557 275.9
[M]+ 682.21035 261.8
[M]- 682.21145 261.8
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.