CID 154734682

69898-57-3

Structural Information

Molecular Formula
C65H87N11O9S3
SMILES
CCCCC(CC)COCCCNS(=O)(=O)C1=CC2=C(C=C1)C3=NC2=NC4=C5C=CC(=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=C(C(=CC=C9)S(=O)(=O)NCCCOCC(CC)CCCC)C(=N3)N8)S(=O)(=O)NCCCOCC(CC)CCCC
InChI
InChI=1S/C65H87N11O9S3/c1-7-13-22-44(10-4)41-83-36-19-33-66-86(77,78)47-29-31-51-54(39-47)63-71-59-50-26-17-16-25-49(50)58(69-59)70-62-53-27-18-28-56(88(81,82)68-35-21-38-85-43-46(12-6)24-15-9-3)57(53)65(76-62)75-61-52-32-30-48(40-55(52)64(74-61)73-60(51)72-63)87(79,80)67-34-20-37-84-42-45(11-5)23-14-8-2/h16-18,25-32,39-40,44-46,66-68H,7-15,19-24,33-38,41-43H2,1-6H3,(H2,69,70,71,72,73,74,75,76)
InChIKey
DLFZKPHRCITJJY-UHFFFAOYSA-N
Compound name
5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1261.5851 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1262.5924 346.6
[M+Na]+ 1284.5743 358.2
[M+NH4]+ 1279.6189 353.0
[M+K]+ 1300.5483 351.2
[M-H]- 1260.5778 351.2
[M+Na-2H]- 1282.5598 350.7
[M]+ 1261.5846 352.6
[M]- 1261.5856 352.6
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.