CID 101406317

5-hydroxy-2-(4-methoxyphenyl)-8-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C28H32O15
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C28H32O15/c1-39-11-4-2-10(3-5-11)14-6-12(31)18-13(32)7-15(42-28-25(38)23(36)21(34)17(9-30)43-28)19(26(18)40-14)27-24(37)22(35)20(33)16(8-29)41-27/h2-7,16-17,20-25,27-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28-/m1/s1
InChIKey
UZDCKPYGVMHOPB-QQUSBYFVSA-N
Compound name
5-hydroxy-2-(4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

608.17413 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18141 237.1
[M+Na]+ 631.16335 241.1
[M-H]- 607.16685 232.6
[M+NH4]+ 626.20795 238.5
[M+K]+ 647.13729 237.0
[M+H-H2O]+ 591.17139 229.7
[M+HCOO]- 653.17233 240.4
[M+CH3COO]- 667.18798 244.5
[M+Na-2H]- 629.14880 260.3
[M]+ 608.17358 246.7
[M]- 608.17468 246.7
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.