CID 16131196

Dtxsid0064387

Structural Information

Molecular Formula
C56H28N4O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C4C(=C2)C5=C(N4)C6=C(C=C5)C(=O)C7=C(C6=O)C=CC8=C7NC9=C1C(=C(C=C89)NC(=O)C2=CC=CC=C2)C(=O)C2=CC=CC=C2C1=O)C(=O)C1=CC=CC=C1C3=O
InChI
InChI=1S/C56H28N4O8/c61-49-29-15-7-9-17-31(29)51(63)43-41(49)37(57-55(67)25-11-3-1-4-12-25)23-35-27-19-21-33-39(45(27)59-47(35)43)53(65)34-22-20-28-36-24-38(58-56(68)26-13-5-2-6-14-26)42-44(48(36)60-46(28)40(34)54(33)66)52(64)32-18-10-8-16-30(32)50(42)62/h1-24,59-60H,(H,57,67)(H,58,68)
InChIKey
BZRDLUQFYZMOQM-UHFFFAOYSA-N
Compound name
N-(39-benzamido-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.19073 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.19801 263.4
[M+Na]+ 907.17995 278.4
[M-H]- 883.18345 269.4
[M+NH4]+ 902.22455 271.6
[M+K]+ 923.15389 270.1
[M+H-H2O]+ 867.18799 251.4
[M+HCOO]- 929.18893 272.5
[M+CH3COO]- 943.20458 275.0
[M+Na-2H]- 905.16540 273.9
[M]+ 884.19018 309.3
[M]- 884.19128 309.3
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.