CID 44149116

15935-52-1

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 263.5
[M+Na]+ 773.17552 268.8
[M+NH4]+ 768.22012 267.6
[M+K]+ 789.14946 269.9
[M-H]- 749.17902 263.5
[M+Na-2H]- 771.16097 280.0
[M]+ 750.18575 266.2
[M]- 750.18685 266.2
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