CID 4349448

127044-62-6

Structural Information

Molecular Formula
C24H27N3O8S3
SMILES
CC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C
InChI
InChI=1S/C24H27N3O8S3/c1-14(28)35-19-12-20(36(29,30)25(2)3)16-10-11-18-22(38(33,34)27(6)7)13-21(37(31,32)26(4)5)17-9-8-15(19)23(16)24(17)18/h8-13H,1-7H3
InChIKey
VQNRRBGKSXXSFH-UHFFFAOYSA-N
Compound name
[3,6,8-tris(dimethylsulfamoyl)pyren-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

581.096 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.10328 225.0
[M+Na]+ 604.08522 231.9
[M+NH4]+ 599.12982 228.4
[M+K]+ 620.05916 225.5
[M-H]- 580.08872 224.4
[M+Na-2H]- 602.07067 228.3
[M]+ 581.09545 227.1
[M]- 581.09655 227.1
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

patents stripe