CID 101618937

[(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C30H34O18
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)O
InChI
InChI=1S/C30H34O18/c1-10(32)43-9-18-20(36)23(39)24(40)29(46-18)47-27-21(37)17(8-31)45-30(25(27)41)48-28-22(38)19-14(35)6-12(33)7-16(19)44-26(28)11-3-4-13(34)15(5-11)42-2/h3-7,17-18,20-21,23-25,27,29-31,33-37,39-41H,8-9H2,1-2H3/t17-,18-,20-,21+,23+,24-,25-,27+,29+,30+/m1/s1
InChIKey
ROLNEHAFRSGZQP-NPGWHJJSSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.1745 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.18178 249.3
[M+Na]+ 705.16372 252.4
[M-H]- 681.16722 246.2
[M+NH4]+ 700.20832 250.7
[M+K]+ 721.13766 247.4
[M+H-H2O]+ 665.17176 242.3
[M+HCOO]- 727.17270 252.3
[M+CH3COO]- 741.18835 256.1
[M+Na-2H]- 703.14917 272.9
[M]+ 682.17395 259.1
[M]- 682.17505 259.1
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.