CID 57357056

Einecs 306-591-4

Structural Information

Molecular Formula
C58H30N4O6
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C4C(=C2)C5=CC6=C(C=C5N4)C7=CC=CC8=C9C(=CC6=C87)C1=CC(=C2C(=C1N9)C(=O)C1=CC=CC=C1C2=O)NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C3=O
InChI
InChI=1S/C58H30N4O6/c63-53-30-16-7-9-18-32(30)55(65)48-46(53)43(60-57(67)27-12-3-1-4-13-27)25-40-37-22-35-36(24-42(37)59-51(40)48)29-20-11-21-34-45(29)38(35)23-39-41-26-44(61-58(68)28-14-5-2-6-15-28)47-49(52(41)62-50(34)39)56(66)33-19-10-8-17-31(33)54(47)64/h1-26,59,62H,(H,60,67)(H,61,68)
InChIKey
ZAFIQEQELBZEOE-UHFFFAOYSA-N
Compound name
N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.21655 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.22383 275.6
[M+Na]+ 901.20577 282.9
[M+NH4]+ 896.25037 280.5
[M+K]+ 917.17971 285.8
[M-H]- 877.20927 278.9
[M+Na-2H]- 899.19122 285.5
[M]+ 878.21600 279.4
[M]- 878.21710 279.4
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.