CID 16684390

Nsc626809

Structural Information

Molecular Formula
C45H33AlO21
SMILES
C1=CC(=C(C=C1O)O)C2C(C(=O)C3=C(O2)C=C(C=C3O[Al](OC4=CC(=CC5=C4C(=O)C(C(O5)C6=C(C=C(C=C6)O)O)O)O)OC7=CC(=CC8=C7C(=O)C(C(O8)C9=C(C=C(C=C9)O)O)O)O)O)O
InChI
InChI=1S/3C15H12O7.Al/c3*16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;/h3*1-5,14-19,21H;/q;;;+3/p-3
InChIKey
ZSSDPZRYGKFBOZ-UHFFFAOYSA-K
Compound name
5-[bis[[2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-yl]oxy]alumanyloxy]-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.133 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.14028 283.9
[M+Na]+ 959.12222 292.3
[M-H]- 935.12572 285.7
[M+NH4]+ 954.16682 288.5
[M+K]+ 975.09616 284.3
[M+H-H2O]+ 919.13026 277.3
[M+HCOO]- 981.13120 289.2
[M+CH3COO]- 995.14685 291.9
[M+Na-2H]- 957.10767 308.5
[M]+ 936.13245 308.5
[M]- 936.13355 308.5
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.