CID 104283

Einecs 258-090-4

Structural Information

Molecular Formula
C38H20N6O6
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C4=NN=C(O4)C5=CC=C(C=C5)C6=NN=C(O6)C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)N)N
InChI
InChI=1S/C38H20N6O6/c39-29-25(15-13-23-27(29)33(47)21-7-3-1-5-19(21)31(23)45)37-43-41-35(49-37)17-9-11-18(12-10-17)36-42-44-38(50-36)26-16-14-24-28(30(26)40)34(48)22-8-4-2-6-20(22)32(24)46/h1-16H,39-40H2
InChIKey
KURKYSBFMTWTAP-UHFFFAOYSA-N
Compound name
1-amino-2-[5-[4-[5-(1-amino-9,10-dioxoanthracen-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

656.1444 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.15168 252.8
[M+Na]+ 679.13362 262.7
[M-H]- 655.13712 269.2
[M+NH4]+ 674.17822 249.9
[M+K]+ 695.10756 257.4
[M+H-H2O]+ 639.14166 238.6
[M+HCOO]- 701.14260 263.8
[M+CH3COO]- 715.15825 257.8
[M+Na-2H]- 677.11907 249.2
[M]+ 656.14385 256.6
[M]- 656.14495 256.6
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.