CID 102025500

3-[[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C44H47O25
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
InChI
InChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p+1/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1
InChIKey
JKGXHHXZZLNEGD-XINMMMEUSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-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

975.24066 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.24794 291.8
[M+Na]+ 998.22988 296.4
[M-H]- 974.23338 292.6
[M+NH4]+ 993.27448 295.5
[M+K]+ 1014.2038 291.2
[M+H-H2O]+ 958.23792 287.5
[M+HCOO]- 1020.2389 296.0
[M+CH3COO]- 1034.2545 298.5
[M+Na-2H]- 996.21533 321.1
[M]+ 975.24011 317.5
[M]- 975.24121 317.5
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.