CID 138756742

Dtxsid901100234

Structural Information

Molecular Formula
C63H33N5O9
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C4C(=C2)C5=C(N4)C6=C(C=C5)C(=O)C7=C(C=C8C9=CC(=C1C(=C9NC8=C7C6=O)C(=O)C2=CC=CC=C2C1=O)NC(=O)C1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C3=O
InChI
InChI=1S/C63H33N5O9/c69-55-33-20-10-12-22-35(33)57(71)48-45(55)41(64-61(75)29-14-4-1-5-15-29)26-38-32-24-25-37-44(51(32)67-52(38)48)60(74)50-47(59(37)73)43(66-63(77)31-18-8-3-9-19-31)28-40-39-27-42(65-62(76)30-16-6-2-7-17-30)46-49(53(39)68-54(40)50)58(72)36-23-13-11-21-34(36)56(46)70/h1-28,67-68H,(H,64,75)(H,65,76)(H,66,77)
InChIKey
AJLFEIRFWBBCFV-UHFFFAOYSA-N
Compound name
N-(26,31-dibenzamido-2,8,15,24,33,40-hexaoxo-5,43-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.028,44.029,42.032,41.034,39]tetratetraconta-1(44),3(23),4(20),6,9,11,13,16,18,21,25,27,29,31,34,36,38,41-octadecaen-17-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1003.22784 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.2351 269.9
[M+Na]+ 1026.2171 285.1
[M-H]- 1002.2206 277.1
[M+NH4]+ 1021.2617 278.6
[M+K]+ 1042.1910 276.7
[M+H-H2O]+ 986.22510 257.5
[M+HCOO]- 1048.2260 279.3
[M+CH3COO]- 1062.2417 281.5
[M+Na-2H]- 1024.2025 283.9
[M]+ 1003.2273 319.7
[M]- 1003.2284 319.7
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.