CID 102147934

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

Structural Information

Molecular Formula
C28H32O15
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC)O
InChI
InChI=1S/C28H32O15/c1-37-12-6-18-21(14(30)8-17(41-18)11-3-4-16(38-2)13(29)5-11)19(7-12)42-28-26(36)24(34)23(33)20(43-28)10-40-27-25(35)22(32)15(31)9-39-27/h3-8,15,20,22-29,31-36H,9-10H2,1-2H3/t15-,20-,22+,23-,24+,25-,26-,27+,28-/m1/s1
InChIKey
QPXXNLYWPXJSCA-SKDQMWHQSA-N
Compound name
2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18141 240.5
[M+Na]+ 631.16335 244.1
[M-H]- 607.16685 236.0
[M+NH4]+ 626.20795 241.7
[M+K]+ 647.13729 239.2
[M+H-H2O]+ 591.17139 232.5
[M+HCOO]- 653.17233 243.5
[M+CH3COO]- 667.18798 247.5
[M+Na-2H]- 629.14880 262.7
[M]+ 608.17358 249.6
[M]- 608.17468 249.6
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.