CID 46937137

N-(2-aminoethyl)-n~2~-{(1s)-1-[4'-(aminosulfonyl)biphenyl-4-yl]-2,2,2-trifluoroethyl}-l-leucinamide

Structural Information

Molecular Formula
C22H29F3N4O3S
SMILES
CC(C)C[C@@H](C(=O)NCCN)N[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
InChIKey
QPXXBNKMAHUXBB-PMACEKPBSA-N
Compound name
(2S)-N-(2-aminoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.19125 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.19853 209.5
[M+Na]+ 509.18047 210.6
[M-H]- 485.18397 209.6
[M+NH4]+ 504.22507 214.7
[M+K]+ 525.15441 206.0
[M+H-H2O]+ 469.18851 197.8
[M+HCOO]- 531.18945 219.3
[M+CH3COO]- 545.20510 246.1
[M+Na-2H]- 507.16592 206.8
[M]+ 486.19070 204.6
[M]- 486.19180 204.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.