CID 5742784

14285-59-7

Structural Information

Molecular Formula
C32H18N8O12S4
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C(N6)N=C2N3)S(=O)(=O)O)C8=C5C=CC(=C8)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O12S4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40)
InChIKey
NUSQOFAKCBLANB-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-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

6
Patents

833.9927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.99998 269.5
[M+Na]+ 856.98192 280.8
[M+NH4]+ 852.02652 274.9
[M+K]+ 872.95586 279.0
[M-H]- 832.98542 272.3
[M+Na-2H]- 854.96737 275.1
[M]+ 833.99215 273.7
[M]- 833.99325 273.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.