CID 74977620

86555-37-5

Structural Information

Molecular Formula
C25H24O15
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O
InChI
InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)
InChIKey
QCPKSTMYFZPGOX-UHFFFAOYSA-N
Compound name
3-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

564.1115 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.11878 227.7
[M+Na]+ 587.10072 231.3
[M-H]- 563.10422 225.2
[M+NH4]+ 582.14532 229.3
[M+K]+ 603.07466 224.8
[M+H-H2O]+ 547.10876 217.2
[M+HCOO]- 609.10970 231.4
[M+CH3COO]- 623.12535 248.3
[M+Na-2H]- 585.08617 249.3
[M]+ 564.11095 239.4
[M]- 564.11205 239.4
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.