CID 101940278

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

Structural Information

Molecular Formula
C30H35O18
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)O)O)O)O)O
InChI
InChI=1S/C30H34O18/c1-10(32)43-9-20-23(37)25(39)27(41)29(48-20)45-16-6-12(33)5-15-13(16)7-18(46-30-26(40)24(38)22(36)19(8-31)47-30)28(44-15)11-3-14(34)21(35)17(4-11)42-2/h3-7,19-20,22-27,29-31,36-41H,8-9H2,1-2H3,(H2-,33,34,35)/p+1/t19-,20-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
InChIKey
BPHSJTQXYOIEMV-PWZIMACXSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.1823 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.18958 247.3
[M+Na]+ 706.17152 252.6
[M-H]- 682.17502 243.7
[M+NH4]+ 701.21612 250.1
[M+K]+ 722.14546 247.5
[M+H-H2O]+ 666.17956 241.9
[M+HCOO]- 728.18050 251.7
[M+CH3COO]- 742.19615 255.5
[M+Na-2H]- 704.15697 273.4
[M]+ 683.18175 269.0
[M]- 683.18285 269.0
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.