CID 497926

Succedaneaflavonone hexacetate

Structural Information

Molecular Formula
C42H28N18O16
SMILES
C1C(OC2=CC(=C(C(=C2C1=O)OC(=O)CN=[N+]=[N-])C3=C(C=C4C(=C3OC(=O)CN=[N+]=[N-])C(=O)CC(O4)C5=CC=C(C=C5)OC(=O)CN=[N+]=[N-])OC(=O)CN=[N+]=[N-])OC(=O)CN=[N+]=[N-])C6=CC=C(C=C6)OC(=O)CN=[N+]=[N-]
InChI
InChI=1S/C42H28N18O16/c43-55-49-13-31(63)69-21-5-1-19(2-6-21)25-9-23(61)37-27(71-25)11-29(73-33(65)15-51-57-45)39(41(37)75-35(67)17-53-59-47)40-30(74-34(66)16-52-58-46)12-28-38(42(40)76-36(68)18-54-60-48)24(62)10-26(72-28)20-3-7-22(8-4-20)70-32(64)14-50-56-44/h1-8,11-12,25-26H,9-10,13-18H2
InChIKey
AGZRDEJMQAMBER-UHFFFAOYSA-N
Compound name
[4-[5,7-bis[(2-azidoacetyl)oxy]-6-[5,7-bis[(2-azidoacetyl)oxy]-2-[4-(2-azidoacetyl)oxyphenyl]-4-oxo-2,3-dihydrochromen-6-yl]-4-oxo-2,3-dihydrochromen-2-yl]phenyl] 2-azidoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.1931 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.2004 255.7
[M+Na]+ 1063.1823 254.9
[M-H]- 1039.1858 262.2
[M+NH4]+ 1058.2269 261.8
[M+K]+ 1079.1563 259.6
[M+H-H2O]+ 1023.1904 253.3
[M+HCOO]- 1085.1913 262.5
[M+CH3COO]- 1099.2070 292.2
[M+Na-2H]- 1061.1678 314.6
[M]+ 1040.1926 312.6
[M]- 1040.1936 312.6
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.