CID 100914221

(2s,3r,4r,5r,6r)-2-methyl-6-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C33H41O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(36)6-14(48-32-28(44)25(41)22(38)19(9-34)51-32)7-17(15)49-30(18)12-2-4-13(35)5-3-12/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
InChIKey
YLDCMQANDYWCRU-WYHZMSGGSA-O
Compound name
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.2242 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.23148 255.9
[M+Na]+ 764.21342 261.0
[M-H]- 740.21692 251.2
[M+NH4]+ 759.25802 258.6
[M+K]+ 780.18736 258.3
[M+H-H2O]+ 724.22146 253.3
[M+HCOO]- 786.22240 260.0
[M+CH3COO]- 800.23805 263.5
[M+Na-2H]- 762.19887 283.7
[M]+ 741.22365 276.8
[M]- 741.22475 276.8
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.