CID 101365915

2-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetic acid

Structural Information

Molecular Formula
C23H21O14
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C23H20O14/c24-9-4-12(26)10-6-15(20(35-14(10)5-9)8-1-2-11(25)13(27)3-8)36-23-19(30)18(29)17(28)16(37-23)7-34-22(33)21(31)32/h1-6,16-19,23,28-30H,7H2,(H4-,24,25,26,27,31,32)/p+1/t16-,17-,18+,19-,23-/m1/s1
InChIKey
ADNURPZCKUPWPT-BYXWFHEMSA-O
Compound name
2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.09314 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.10042 219.0
[M+Na]+ 544.08236 224.7
[M-H]- 520.08586 215.7
[M+NH4]+ 539.12696 221.9
[M+K]+ 560.05630 218.8
[M+H-H2O]+ 504.09040 209.5
[M+HCOO]- 566.09134 224.1
[M+CH3COO]- 580.10699 228.1
[M+Na-2H]- 542.06781 242.4
[M]+ 521.09259 242.8
[M]- 521.09369 242.8
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.