CID 135850930

Einecs 266-183-6

Structural Information

Molecular Formula
C32H18N8O9S3
SMILES
C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=CC(=C8)S(=O)(=O)O)C(=N3)N7)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O9S3/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37,38,39,40)
InChIKey
MOMQATGXEVVBPO-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.0359 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.04318 262.1
[M+Na]+ 777.02512 273.2
[M+NH4]+ 772.06972 267.2
[M+K]+ 792.99906 271.4
[M-H]- 753.02862 264.5
[M+Na-2H]- 775.01057 264.7
[M]+ 754.03535 265.9
[M]- 754.03645 265.9
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.