CID 146679102

Dtxsid3051674

Structural Information

Molecular Formula
C32H20N8O6S2
SMILES
C1=CC=C2C(=C1)C3N=C4C5=C(C=CC=C5S(=O)(=O)O)C(=NC6=NC(C7=C6C=CC=C7S(=O)(=O)O)N=C8C9=CC=CC=C9C(=NC2=N3)N8)N4
InChI
InChI=1S/C32H20N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46/h1-14,27,32H,(H,41,42,43)(H,44,45,46)(H,33,34,35,38)(H,36,37,39,40)
InChIKey
STCDMAIEDAIDMW-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-1,4(9),5,7,10(40),11,13(18),14,16,19,22,24,26,28(38),29,31,33,35-octadecaene-5,17-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.0947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.10198 243.7
[M+Na]+ 699.08392 259.2
[M-H]- 675.08742 238.4
[M+NH4]+ 694.12852 247.3
[M+K]+ 715.05786 225.5
[M+H-H2O]+ 659.09196 218.8
[M+HCOO]- 721.09290 248.6
[M+CH3COO]- 735.10855 251.7
[M+Na-2H]- 697.06937 222.2
[M]+ 676.09415 270.8
[M]- 676.09525 270.8
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.