CID 157009779

3-[[(2r,3s,4r,5r,6s)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C42H41O25
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=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)OC(=O)CC(=O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C42H40O25/c43-18-4-1-16(2-5-18)3-6-30(51)60-14-26-34(55)35(56)37(58)41(65-26)64-25-11-20-23(62-39(25)17-7-21(45)33(54)22(46)8-17)9-19(44)10-24(20)63-42-38(59)36(57)40(67-32(53)13-29(49)50)27(66-42)15-61-31(52)12-28(47)48/h1-11,26-27,34-38,40-42,55-59H,12-15H2,(H6-,43,44,45,46,47,48,49,50,51,54)/p+1/t26-,27-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
InChIKey
LVWQQRKFDAHVIR-KJEREKKNSA-O
Compound name
3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

945.19366 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.20094 286.1
[M+Na]+ 968.18288 289.8
[M-H]- 944.18638 288.6
[M+NH4]+ 963.22748 289.7
[M+K]+ 984.15682 282.9
[M+H-H2O]+ 928.19092 278.6
[M+HCOO]- 990.19186 290.4
[M+CH3COO]- 1004.2075 293.0
[M+Na-2H]- 966.16833 314.5
[M]+ 945.19311 312.9
[M]- 945.19421 312.9
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.