CID 74977012

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

Structural Information

Molecular Formula
C25H21O17
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)C(=O)OC(=O)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37)/p+1
InChIKey
NVVPFBWPZCYUJK-UHFFFAOYSA-O
Compound name
2-[2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.0779 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.08518 227.8
[M+Na]+ 616.06712 232.0
[M-H]- 592.07062 226.4
[M+NH4]+ 611.11172 230.7
[M+K]+ 632.04106 225.5
[M+H-H2O]+ 576.07516 217.9
[M+HCOO]- 638.07610 232.7
[M+CH3COO]- 652.09175 241.3
[M+Na-2H]- 614.05257 252.0
[M]+ 593.07735 253.3
[M]- 593.07845 253.3
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.