CID 101620865

3-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C27H30O16
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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](CO5)O)O)O)O
InChI
InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-24(20(35)17-12(31)5-10(29)6-15(17)40-23)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)13(32)8-39-26/h2-6,13,16,18-19,21-22,25-34,36-37H,7-8H2,1H3/t13-,16-,18+,19-,21+,22-,25-,26+,27+/m1/s1
InChIKey
YAZLWFHAKRXSJO-VUEQRQRWSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 236.9
[M+Na]+ 633.14262 240.5
[M-H]- 609.14612 232.4
[M+NH4]+ 628.18722 238.2
[M+K]+ 649.11656 236.6
[M+H-H2O]+ 593.15066 229.7
[M+HCOO]- 655.15160 240.1
[M+CH3COO]- 669.16725 244.1
[M+Na-2H]- 631.12807 259.7
[M]+ 610.15285 245.6
[M]- 610.15395 245.6
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.