CID 6337133

28802-09-7

Structural Information

Molecular Formula
C32H14Cl4N8O8S4
SMILES
C1=CC2=C(C=C1S(=O)(=O)Cl)C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C(N6)N=C2N3)S(=O)(=O)Cl)C8=C5C=CC(=C8)S(=O)(=O)Cl)C9=C4C=CC(=C9)S(=O)(=O)Cl
InChI
InChI=1S/C32H14Cl4N8O8S4/c33-53(45,46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(54(34,47)48)2-6-18(22)27(38-30)43-32-24-12-16(56(36,51)52)4-8-20(24)28(40-32)44-31-23-11-15(55(35,49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H2,37,38,39,40,41,42,43,44)
InChIKey
LSIAVDNRKZPPIG-UHFFFAOYSA-N
Compound name
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.8572 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.86448 230.4
[M+Na]+ 928.84642 240.1
[M+NH4]+ 923.89102 235.3
[M+K]+ 944.82036 241.3
[M-H]- 904.84992 232.8
[M+Na-2H]- 926.83187 238.2
[M]+ 905.85665 233.7
[M]- 905.85775 233.7
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.