CID 21721998

80537-98-0

Structural Information

Molecular Formula
C29H32O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)OC(=O)C
InChI
InChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3/t10-,18+,21+,22-,23-,24+,25-,27-,28+,29-/m0/s1
InChIKey
RJQUXMJLUPJNPG-XRPNDKIMSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.17413 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.18141 240.7
[M+Na]+ 643.16335 244.4
[M-H]- 619.16685 237.3
[M+NH4]+ 638.20795 242.3
[M+K]+ 659.13729 239.4
[M+H-H2O]+ 603.17139 232.8
[M+HCOO]- 665.17233 244.2
[M+CH3COO]- 679.18798 248.1
[M+Na-2H]- 641.14880 264.4
[M]+ 620.17358 252.5
[M]- 620.17468 252.5
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.