CID 471816

Chembl169049

Structural Information

Molecular Formula
C26H28N3O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)CCCCC[N+]3=CC=CC=C3
InChI
InChI=1S/C26H27N3O5S2/c1-20(30)28-36(33,34)22-15-13-21(14-16-22)27-26(32)23-10-5-6-11-24(23)35-25(31)12-4-2-7-17-29-18-8-3-9-19-29/h3,5-6,8-11,13-16,18-19H,2,4,7,12,17H2,1H3,(H-,27,28,30,32)/p+1
InChIKey
MUJIGMCGIHQZGM-UHFFFAOYSA-O
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.14703 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.15431 222.9
[M+Na]+ 549.13625 224.1
[M-H]- 525.13975 229.0
[M+NH4]+ 544.18085 225.4
[M+K]+ 565.11019 211.5
[M+H-H2O]+ 509.14429 214.5
[M+HCOO]- 571.14523 231.3
[M+CH3COO]- 585.16088 235.5
[M+Na-2H]- 547.12170 226.0
[M]+ 526.14648 224.6
[M]- 526.14758 224.6
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

No patent data available for this compound.