CID 23245100

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

Structural Information

Molecular Formula
C24H23O15
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C24H22O15/c25-10-2-1-8(3-11(10)26)23-14(4-9-13(37-23)5-12(27)19(32)18(9)31)38-24-22(35)21(34)20(33)15(39-24)7-36-17(30)6-16(28)29/h1-5,15,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,31,32)/p+1/t15-,20-,21+,22-,24-/m1/s1
InChIKey
WFOUPMJWHMPTML-ZRYVYJFNSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromenylium-3-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

551.1037 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.11098 222.6
[M+Na]+ 574.09292 228.2
[M-H]- 550.09642 219.4
[M+NH4]+ 569.13752 225.5
[M+K]+ 590.06686 222.4
[M+H-H2O]+ 534.10096 213.6
[M+HCOO]- 596.10190 227.6
[M+CH3COO]- 610.11755 234.6
[M+Na-2H]- 572.07837 246.5
[M]+ 551.10315 246.0
[M]- 551.10425 246.0
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.