CID 513805

Lysine sulfonamide 16m

Structural Information

Molecular Formula
C34H43F3N4O6S
SMILES
CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC=C(C=C1)C(F)(F)F)CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C34H43F3N4O6S/c1-24(2)16-18-41(48(44,45)30-13-11-28(38)12-14-30)29(22-42)5-3-4-17-39-33(43)40(20-25-6-9-27(10-7-25)34(35,36)37)21-26-8-15-31-32(19-26)47-23-46-31/h6-15,19,24,29,42H,3-5,16-18,20-23,38H2,1-2H3,(H,39,43)/t29-/m0/s1
InChIKey
YIPXLIJTJWEEMN-LJAQVGFWSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

692.2855 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.29278 263.4
[M+Na]+ 715.27472 260.9
[M-H]- 691.27822 269.4
[M+NH4]+ 710.31932 260.7
[M+K]+ 731.24866 260.9
[M+H-H2O]+ 675.28276 251.2
[M+HCOO]- 737.28370 269.9
[M+CH3COO]- 751.29935 285.2
[M+Na-2H]- 713.26017 261.4
[M]+ 692.28495 266.5
[M]- 692.28605 266.5
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.