CID 11840933

N-(1-cyanocyclopropyl)-3-({[(2s)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide

Structural Information

Molecular Formula
C20H22F4N4O4S
SMILES
C1CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H](C(=O)NC2(CC2)C#N)N[C@@H](C3=CC=C(C=C3)F)C(F)(F)F
InChI
InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1
InChIKey
JLPXDVXMMYRTKN-ZOBUZTSGSA-N
Compound name
(2R)-N-(1-cyanocyclopropyl)-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1298 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13708 196.6
[M+Na]+ 513.11902 206.3
[M-H]- 489.12252 198.4
[M+NH4]+ 508.16362 201.0
[M+K]+ 529.09296 197.8
[M+H-H2O]+ 473.12706 184.4
[M+HCOO]- 535.12800 202.2
[M+CH3COO]- 549.14365 241.2
[M+Na-2H]- 511.10447 196.7
[M]+ 490.12925 190.5
[M]- 490.13035 190.5
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.