CID 3868501

618432-48-7

Structural Information

Molecular Formula
C28H31N7O5S2
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OCC)C4=CN=CC=C4
InChI
InChI=1S/C28H31N7O5S2/c1-3-5-17-30-27(37)34-42(38,39)24-14-8-21(9-15-24)31-25(36)19-41-28-33-32-26(20-7-6-16-29-18-20)35(28)22-10-12-23(13-11-22)40-4-2/h6-16,18H,3-5,17,19H2,1-2H3,(H,31,36)(H2,30,34,37)
InChIKey
FRINRXADGPHEEQ-UHFFFAOYSA-N
Compound name
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.1828 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.19008 236.6
[M+Na]+ 632.17202 239.9
[M-H]- 608.17552 243.7
[M+NH4]+ 627.21662 234.5
[M+K]+ 648.14596 232.4
[M+H-H2O]+ 592.18006 225.7
[M+HCOO]- 654.18100 245.6
[M+CH3COO]- 668.19665 259.9
[M+Na-2H]- 630.15747 238.6
[M]+ 609.18225 242.1
[M]- 609.18335 242.1
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.