CID 20056176

3-[4-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C26H28O13
SMILES
C1[C@@]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O13/c27-8-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-9-16(19(15)29)12-1-3-13(4-2-12)37-25-23(33)26(34,10-28)11-36-25/h1-7,9,18,20-25,27-28,30-34H,8,10-11H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKey
CLSSVAPYJUYEAY-YRCFQSNFSA-N
Compound name
3-[4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-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

548.153 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16028 221.4
[M+Na]+ 571.14222 225.1
[M-H]- 547.14572 228.8
[M+NH4]+ 566.18682 221.5
[M+K]+ 587.11616 227.7
[M+H-H2O]+ 531.15026 213.2
[M+HCOO]- 593.15120 225.6
[M+CH3COO]- 607.16685 240.7
[M+Na-2H]- 569.12767 245.8
[M]+ 548.15245 236.2
[M]- 548.15355 236.2
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.