CID 513813

Lysine sulfonamide 16l

Structural Information

Molecular Formula
C33H43FN4O6S
SMILES
CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC=C(C=C1)F)CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C33H43FN4O6S/c1-24(2)16-18-38(45(41,42)30-13-11-28(35)12-14-30)29(22-39)5-3-4-17-36-33(40)37(20-25-6-9-27(34)10-7-25)21-26-8-15-31-32(19-26)44-23-43-31/h6-15,19,24,29,39H,3-5,16-18,20-23,35H2,1-2H3,(H,36,40)/t29-/m0/s1
InChIKey
WMJABJAWSXWQQI-LJAQVGFWSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

642.28876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.29604 256.1
[M+Na]+ 665.27798 253.5
[M-H]- 641.28148 264.8
[M+NH4]+ 660.32258 255.3
[M+K]+ 681.25192 253.7
[M+H-H2O]+ 625.28602 245.0
[M+HCOO]- 687.28696 266.4
[M+CH3COO]- 701.30261 277.9
[M+Na-2H]- 663.26343 253.5
[M]+ 642.28821 261.4
[M]- 642.28931 261.4
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.