CID 513803

Lysine sulfonamide 15m

Structural Information

Molecular Formula
C33H41F3N4O6S
SMILES
CC(C)CN([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/C33H41F3N4O6S/c1-23(2)18-40(47(43,44)29-13-11-27(37)12-14-29)28(21-41)5-3-4-16-38-32(42)39(19-24-6-9-26(10-7-24)33(34,35)36)20-25-8-15-30-31(17-25)46-22-45-30/h6-15,17,23,28,41H,3-5,16,18-22,37H2,1-2H3,(H,38,42)/t28-/m0/s1
InChIKey
RDJMIENHFLFNJX-NDEPHWFRSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)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

0
Patents

678.2699 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.27718 259.4
[M+Na]+ 701.25912 257.3
[M-H]- 677.26262 265.6
[M+NH4]+ 696.30372 257.2
[M+K]+ 717.23306 257.5
[M+H-H2O]+ 661.26716 247.3
[M+HCOO]- 723.26810 266.2
[M+CH3COO]- 737.28375 282.5
[M+Na-2H]- 699.24457 257.7
[M]+ 678.26935 262.2
[M]- 678.27045 262.2
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.