CID 102277923

2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C31H38O17
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=C4C(=CC(=C3OC)OC)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C31H38O17/c1-11-21(33)24(36)26(38)30(45-11)44-10-19-23(35)25(37)27(39)31(47-19)48-29-20-13(32)8-14(46-15(20)9-18(42-4)28(29)43-5)12-6-16(40-2)22(34)17(7-12)41-3/h6-9,11,19,21,23-27,30-31,33-39H,10H2,1-5H3/t11-,19+,21-,23-,24+,25-,26+,27+,30+,31-/m0/s1
InChIKey
OGSQJZZYZNAPHL-UYXJFQABSA-N
Compound name
2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2109 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.21818 252.6
[M+Na]+ 705.20012 256.8
[M-H]- 681.20362 249.1
[M+NH4]+ 700.24472 254.2
[M+K]+ 721.17406 250.1
[M+H-H2O]+ 665.20816 246.3
[M+HCOO]- 727.20910 255.8
[M+CH3COO]- 741.22475 259.5
[M+Na-2H]- 703.18557 276.2
[M]+ 682.21035 262.1
[M]- 682.21145 262.1
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.