CID 163192950

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl hydrogen carbonate

Structural Information

Molecular Formula
C30H35O19
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C30H34O19/c1-42-15-3-10(4-16(43-2)20(15)33)27-17(47-29-25(38)23(36)21(34)18(8-31)48-29)7-12-13(45-27)5-11(32)6-14(12)46-28-26(39)24(37)22(35)19(49-28)9-44-30(40)41/h3-7,18-19,21-26,28-29,31,34-39H,8-9H2,1-2H3,(H2-,32,33,40,41)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1
InChIKey
JGLPYOOPDJNLDC-BTXJZROQSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.17725 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.18453 249.6
[M+Na]+ 722.16647 254.6
[M-H]- 698.16997 246.1
[M+NH4]+ 717.21107 252.3
[M+K]+ 738.14041 249.5
[M+H-H2O]+ 682.17451 244.4
[M+HCOO]- 744.17545 253.9
[M+CH3COO]- 758.19110 257.6
[M+Na-2H]- 720.15192 275.5
[M]+ 699.17670 270.5
[M]- 699.17780 270.5
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.