CID 373257

Nsc649351

Structural Information

Molecular Formula
C26H30N2O6S3
SMILES
CCCCNS(=O)(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)(=O)C4=C3C=CC(=C4)S(=O)(=O)NCCCC
InChI
InChI=1S/C26H30N2O6S3/c1-3-5-15-27-36(31,32)21-10-7-19(8-11-21)20-9-14-25-24(17-20)23-13-12-22(18-26(23)35(25,29)30)37(33,34)28-16-6-4-2/h7-14,17-18,27-28H,3-6,15-16H2,1-2H3
InChIKey
PZEJSFJLBCVRBG-UHFFFAOYSA-N
Compound name
N-butyl-8-[4-(butylsulfamoyl)phenyl]-5,5-dioxodibenzothiophene-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1266 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.13388 230.8
[M+Na]+ 585.11582 237.1
[M-H]- 561.11932 235.6
[M+NH4]+ 580.16042 240.0
[M+K]+ 601.08976 229.1
[M+H-H2O]+ 545.12386 224.6
[M+HCOO]- 607.12480 235.9
[M+CH3COO]- 621.14045 248.4
[M+Na-2H]- 583.10127 239.2
[M]+ 562.12605 239.1
[M]- 562.12715 239.1
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

No patent data available for this compound.