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 274.7
[M+Na]+ 901.20577 288.2
[M-H]- 877.20927 279.4
[M+NH4]+ 896.25037 282.1
[M+K]+ 917.17971 285.4
[M+H-H2O]+ 861.21381 262.8
[M+HCOO]- 923.21475 282.8
[M+CH3COO]- 937.23040 285.0
[M+Na-2H]- 899.19122 282.0
[M]+ 878.21600 315.9
[M]- 878.21710 315.9
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.