CID 100914224

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

Structural Information

Molecular Formula
C40H45O22
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/p+1/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1
InChIKey
LQFOAAUHSVQTNW-WCEUWYDISA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

877.24023 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.24751 276.4
[M+Na]+ 900.22945 282.4
[M-H]- 876.23295 274.7
[M+NH4]+ 895.27405 280.1
[M+K]+ 916.20339 278.1
[M+H-H2O]+ 860.23749 272.9
[M+HCOO]- 922.23843 281.0
[M+CH3COO]- 936.25408 283.9
[M+Na-2H]- 898.21490 305.1
[M]+ 877.23968 301.7
[M]- 877.24078 301.7
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.