CID 4641263

8-hydroxy-n,n,n',n',n'',n''-hexamethylpyrene-1,3,6-trisulfonamide

Structural Information

Molecular Formula
C22H25N3O7S3
SMILES
CN(C)S(=O)(=O)C1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)O)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C
InChI
InChI=1S/C22H25N3O7S3/c1-23(2)33(27,28)18-11-17(26)13-7-8-15-19(34(29,30)24(3)4)12-20(35(31,32)25(5)6)16-10-9-14(18)21(13)22(15)16/h7-12,26H,1-6H3
InChIKey
IMRMTOQIIAICNM-UHFFFAOYSA-N
Compound name
8-hydroxy-1-N,1-N,3-N,3-N,6-N,6-N-hexamethylpyrene-1,3,6-trisulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

539.08545 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.09273 221.9
[M+Na]+ 562.07467 225.6
[M-H]- 538.07817 225.0
[M+NH4]+ 557.11927 229.6
[M+K]+ 578.04861 223.7
[M+H-H2O]+ 522.08271 214.4
[M+HCOO]- 584.08365 224.0
[M+CH3COO]- 598.09930 257.1
[M+Na-2H]- 560.06012 235.1
[M]+ 539.08490 233.7
[M]- 539.08600 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

literature stripe

Patent stripe

patents stripe