CID 163001034

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

Structural Information

Molecular Formula
C26H28O15
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C26H28O15/c27-6-16-20(33)22(35)23(36)25(40-16)18-15(41-26-24(37)19(32)12(31)7-38-26)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,12,16,19-20,22-29,31-37H,6-7H2/t12-,16-,19+,20-,22+,23-,24-,25+,26+/m1/s1
InChIKey
ULWMURRUKFUJTH-XKDPPCGASA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1428 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15008 230.1
[M+Na]+ 603.13202 234.0
[M-H]- 579.13552 225.4
[M+NH4]+ 598.17662 231.5
[M+K]+ 619.10596 230.8
[M+H-H2O]+ 563.14006 222.9
[M+HCOO]- 625.14100 233.6
[M+CH3COO]- 639.15665 237.7
[M+Na-2H]- 601.11747 253.3
[M]+ 580.14225 239.5
[M]- 580.14335 239.5
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.