CID 163104379

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

Structural Information

Molecular Formula
C30H36O18
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C30H36O18/c1-41-12-6-10(4-5-11(12)33)25-28(21(37)17-13(44-25)7-14(42-2)26(43-3)20(17)36)48-30-24(40)27(19(35)16(9-32)46-30)47-29-23(39)22(38)18(34)15(8-31)45-29/h4-7,15-16,18-19,22-24,27,29-36,38-40H,8-9H2,1-3H3/t15-,16-,18-,19+,22+,23-,24-,27+,29+,30+/m1/s1
InChIKey
IBJYUBBWXDGEMB-CURLGCOQSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.1902 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.19748 249.8
[M+Na]+ 707.17942 253.6
[M-H]- 683.18292 246.0
[M+NH4]+ 702.22402 251.2
[M+K]+ 723.15336 248.3
[M+H-H2O]+ 667.18746 243.8
[M+HCOO]- 729.18840 252.9
[M+CH3COO]- 743.20405 256.6
[M+Na-2H]- 705.16487 273.4
[M]+ 684.18965 258.2
[M]- 684.19075 258.2
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.