CID 100967507

3-[[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C36H43O24
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]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C36H42O24/c1-10-23(44)27(48)30(51)34(54-10)60-33-29(50)25(46)19(8-37)58-36(33)57-18-6-13-14(38)4-12(5-17(13)56-32(18)11-2-15(39)24(45)16(40)3-11)55-35-31(52)28(49)26(47)20(59-35)9-53-22(43)7-21(41)42/h2-6,10,19-20,23,25-31,33-37,44,46-52H,7-9H2,1H3,(H4-,38,39,40,41,42,45)/p+1/t10-,19+,20+,23-,25+,26+,27+,28-,29-,30+,31+,33+,34-,35+,36+/m0/s1
InChIKey
WFTCKFPYAPNNAQ-KXGKYMRZSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.2144 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.22168 272.7
[M+Na]+ 882.20362 276.7
[M-H]- 858.20712 271.1
[M+NH4]+ 877.24822 275.7
[M+K]+ 898.17756 273.3
[M+H-H2O]+ 842.21166 271.0
[M+HCOO]- 904.21260 276.7
[M+CH3COO]- 918.22825 279.7
[M+Na-2H]- 880.18907 302.1
[M]+ 859.21385 293.5
[M]- 859.21495 293.5
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.