CID 16131146

68310-03-2

Structural Information

Molecular Formula
C54H30N4O6
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)C7=CC=C(C=C7)C8=NC9=C(O8)C1=C(C=C9)C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C54H30N4O6/c59-48-39-5-1-2-6-40(39)50(61)45-29-38(25-26-43(45)48)55-53(63)34-13-9-30(10-14-34)32-17-21-36(22-18-32)57-58-37-23-19-33(20-24-37)31-11-15-35(16-12-31)54-56-46-28-27-44-47(52(46)64-54)51(62)42-8-4-3-7-41(42)49(44)60/h1-29H,(H,55,63)
InChIKey
FMRNNSYWICBJSS-UHFFFAOYSA-N
Compound name
N-(9,10-dioxoanthracen-2-yl)-4-[4-[[4-[4-(6,11-dioxonaphtho[2,3-g][1,3]benzoxazol-2-yl)phenyl]phenyl]diazenyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.21655 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.22383 279.4
[M+Na]+ 853.20577 282.0
[M-H]- 829.20927 298.7
[M+NH4]+ 848.25037 272.5
[M+K]+ 869.17971 278.7
[M+H-H2O]+ 813.21381 258.2
[M+HCOO]- 875.21475 290.7
[M+CH3COO]- 889.23040 280.2
[M+Na-2H]- 851.19122 278.5
[M]+ 830.21600 279.9
[M]- 830.21710 279.9
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.