CID 102147925

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

Structural Information

Molecular Formula
C28H32O15
SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C28H32O15/c1-38-12-4-2-11(3-5-12)14-9-39-16-7-13(6-15(30)19(16)20(14)31)41-28-26(37)24(35)22(33)18(43-28)10-40-27-25(36)23(34)21(32)17(8-29)42-27/h2-7,9,17-18,21-30,32-37H,8,10H2,1H3/t17-,18-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
BZTCEZPKCUXMNG-APRWHZIJSA-N
Compound name
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18141 238.9
[M+Na]+ 631.16335 242.5
[M-H]- 607.16685 234.2
[M+NH4]+ 626.20795 240.1
[M+K]+ 647.13729 238.2
[M+H-H2O]+ 591.17139 230.9
[M+HCOO]- 653.17233 241.9
[M+CH3COO]- 667.18798 245.9
[M+Na-2H]- 629.14880 261.3
[M]+ 608.17358 248.0
[M]- 608.17468 248.0
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.