CID 102081140

Patuletin 3-rhamnoside-7- (3''',4'''-diacetylrhamnoside)

Structural Information

Molecular Formula
C32H36O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC(=O)C)O)C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C32H36O18/c1-10-20(37)23(40)24(41)31(44-10)50-29-22(39)19-17(48-27(29)14-6-7-15(35)16(36)8-14)9-18(28(43-5)21(19)38)49-32-25(42)30(47-13(4)34)26(11(2)45-32)46-12(3)33/h6-11,20,23-26,30-32,35-38,40-42H,1-5H3/t10-,11-,20-,23+,24+,25+,26-,30-,31-,32-/m0/s1
InChIKey
AZUUVSJJSGCVGM-LEWOYAJTSA-N
Compound name
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.1902 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.197476 256.4
[M+Na]+ 731.179418 259.7
[M-H]- 707.182924 254.9
[M+NH4]+ 726.224023 258.2
[M+K]+ 747.153358 252.5
[M+H-H2O]+ 691.187460 249.4
[M+HCOO]- 753.188401 259.8
[M+CH3COO]- 767.204051 263.3
[M+Na-2H]- 729.164866 281.0
[M]+ 708.18965142 269.1
[M]- 708.19074858 269.1
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.