CID 102153743

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

Structural Information

Molecular Formula
C28H32O16
SMILES
C[C@H]1[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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O)O
InChI
InChI=1S/C28H32O16/c1-8-17(32)21(36)23(38)26(41-8)16-12(40-2)6-13-15(19(16)34)20(35)27(25(42-13)9-3-4-10(30)11(31)5-9)44-28-24(39)22(37)18(33)14(7-29)43-28/h3-6,8,14,17-18,21-24,26,28-34,36-39H,7H2,1-2H3/t8-,14+,17-,18+,21+,22-,23+,24+,26-,28-/m0/s1
InChIKey
HXSUAGOTPOGJDV-BYFJDGGESA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.169 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.17628 238.0
[M+Na]+ 647.15822 242.3
[M-H]- 623.16172 234.0
[M+NH4]+ 642.20282 239.7
[M+K]+ 663.13216 238.0
[M+H-H2O]+ 607.16626 231.8
[M+HCOO]- 669.16720 241.6
[M+CH3COO]- 683.18285 245.6
[M+Na-2H]- 645.14367 262.2
[M]+ 624.16845 247.8
[M]- 624.16955 247.8
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.