CID 23547575

325855-90-1

Structural Information

Molecular Formula
C39H51Cl3N2O6S
SMILES
CCCCCCCCC(CCCCCC)COC1=CC=C(C=C1)S(=O)(=O)C(CC)C(=O)NC2=CC(=C(C=C2Cl)NC(=O)C3=CC(=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C39H51Cl3N2O6S/c1-4-7-9-11-12-14-16-27(15-13-10-8-5-2)26-50-29-18-20-30(21-19-29)51(48,49)37(6-3)39(47)43-34-25-36(45)35(24-33(34)42)44-38(46)28-17-22-31(40)32(41)23-28/h17-25,27,37,45H,4-16,26H2,1-3H3,(H,43,47)(H,44,46)
InChIKey
OTSLJUWXGHUZEG-UHFFFAOYSA-N
Compound name
3,4-dichloro-N-[5-chloro-4-[2-[4-(2-hexyldecoxy)phenyl]sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

780.25336 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.26064 286.4
[M+Na]+ 803.24258 295.2
[M+NH4]+ 798.28718 287.8
[M+K]+ 819.21652 284.8
[M-H]- 779.24608 288.7
[M+Na-2H]- 801.22803 288.5
[M]+ 780.25281 289.3
[M]- 780.25391 289.3
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