CID 10394677

[(2r,3s,4r,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C29H32O18
SMILES
CC(=O)OC[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]2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C29H32O18/c1-9(31)42-8-18-21(37)23(39)25(41)28(46-18)47-27-24(40)20(36)17(7-30)45-29(27)44-16-6-14(35)19-13(34)5-15(43-26(19)22(16)38)10-2-3-11(32)12(33)4-10/h2-6,17-18,20-21,23-25,27-30,32-33,35-41H,7-8H2,1H3/t17-,18-,20-,21-,23-,24+,25-,27-,28+,29-/m1/s1
InChIKey
HLGKHCVGTSTFAJ-KXWFOMFWSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.1589 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.16618 245.2
[M+Na]+ 691.14812 248.3
[M-H]- 667.15162 241.9
[M+NH4]+ 686.19272 246.6
[M+K]+ 707.12206 244.0
[M+H-H2O]+ 651.15616 238.4
[M+HCOO]- 713.15710 248.3
[M+CH3COO]- 727.17275 252.2
[M+Na-2H]- 689.13357 268.9
[M]+ 668.15835 254.9
[M]- 668.15945 254.9
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.