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

19
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 231.6
[M+Na]+ 604.08522 234.0
[M-H]- 580.08872 235.4
[M+NH4]+ 599.12982 237.9
[M+K]+ 620.05916 233.6
[M+H-H2O]+ 564.09326 223.6
[M+HCOO]- 626.09420 233.7
[M+CH3COO]- 640.10985 265.8
[M+Na-2H]- 602.07067 244.5
[M]+ 581.09545 245.6
[M]- 581.09655 245.6
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