CID 44149116

Benzamide, n,n'-(1,3,4-oxadiazole-2,5-diylbis(4-amino-9,10-dihydro-9,10-dioxo-3,1-anthracenediyl))bis-

Structural Information

Molecular Formula
C44H26N6O7
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C(=C2)C4=NN=C(O4)C5=CC(=C6C(=C5N)C(=O)C7=CC=CC=C7C6=O)NC(=O)C8=CC=CC=C8)N)C(=O)C9=CC=CC=C9C3=O
InChI
InChI=1S/C44H26N6O7/c45-35-27(19-29(47-41(55)21-11-3-1-4-12-21)31-33(35)39(53)25-17-9-7-15-23(25)37(31)51)43-49-50-44(57-43)28-20-30(48-42(56)22-13-5-2-6-14-22)32-34(36(28)46)40(54)26-18-10-8-16-24(26)38(32)52/h1-20H,45-46H2,(H,47,55)(H,48,56)
InChIKey
GBMNMRCKYNZALS-UHFFFAOYSA-N
Compound name
N-[4-amino-3-[5-(1-amino-4-benzamido-9,10-dioxoanthracen-2-yl)-1,3,4-oxadiazol-2-yl]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

750.1863 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.19358 254.8
[M+Na]+ 773.17552 264.7
[M-H]- 749.17902 255.6
[M+NH4]+ 768.22012 260.1
[M+K]+ 789.14946 258.4
[M+H-H2O]+ 733.18356 238.7
[M+HCOO]- 795.18450 261.3
[M+CH3COO]- 809.20015 264.4
[M+Na-2H]- 771.16097 275.3
[M]+ 750.18575 294.2
[M]- 750.18685 294.2
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

patents stripe