CID 163104088

Akos040763531

Structural Information

Molecular Formula
C24H22O15
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C24H22O15/c25-9-2-1-8(3-10(9)26)12-4-11(27)18-13(37-12)5-14(19(31)21(18)33)38-24-23(35)22(34)20(32)15(39-24)7-36-17(30)6-16(28)29/h1-5,15,20,22-26,31-35H,6-7H2,(H,28,29)/t15-,20-,22+,23-,24-/m1/s1
InChIKey
GCZGYYNUSHMJGX-ZRKQWZGSSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-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

550.0959 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.10318 223.5
[M+Na]+ 573.08512 227.1
[M-H]- 549.08862 220.9
[M+NH4]+ 568.12972 225.1
[M+K]+ 589.05906 221.3
[M+H-H2O]+ 533.09316 213.1
[M+HCOO]- 595.09410 227.3
[M+CH3COO]- 609.10975 244.4
[M+Na-2H]- 571.07057 245.2
[M]+ 550.09535 235.1
[M]- 550.09645 235.1
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.