CID 5320516

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

Structural Information

Molecular Formula
C26H30O12
SMILES
CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,19-,21+,23-,25-/m1/s1
InChIKey
BQLZQPGWNVTIHR-MQMBRUBPSA-N
Compound name
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-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

534.1737 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.18098 225.5
[M+Na]+ 557.16292 229.5
[M-H]- 533.16642 227.9
[M+NH4]+ 552.20752 223.9
[M+K]+ 573.13686 230.7
[M+H-H2O]+ 517.17096 216.1
[M+HCOO]- 579.17190 228.1
[M+CH3COO]- 593.18755 241.4
[M+Na-2H]- 555.14837 244.5
[M]+ 534.17315 228.6
[M]- 534.17425 228.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.