CID 5278251

(3r,4r,5s)-4-amino-1-(diisopropylcarbamoyl)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C15H25F3N4O4
SMILES
CC(C)N(C(C)C)C(=O)N1C[C@H]([C@H]([C@@H]1CNC(=O)C(F)(F)F)N)C(=O)O
InChI
InChI=1S/C15H25F3N4O4/c1-7(2)22(8(3)4)14(26)21-6-9(12(23)24)11(19)10(21)5-20-13(25)15(16,17)18/h7-11H,5-6,19H2,1-4H3,(H,20,25)(H,23,24)/t9-,10+,11-/m1/s1
InChIKey
VXCRMAUTUOVZAV-OUAUKWLOSA-N
Compound name
(3R,4R,5S)-4-amino-1-[di(propan-2-yl)carbamoyl]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

382.1828 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19008 185.8
[M+Na]+ 405.17202 188.3
[M-H]- 381.17552 183.4
[M+NH4]+ 400.21662 196.7
[M+K]+ 421.14596 188.7
[M+H-H2O]+ 365.18006 176.8
[M+HCOO]- 427.18100 198.2
[M+CH3COO]- 441.19665 228.3
[M+Na-2H]- 403.15747 178.1
[M]+ 382.18225 179.6
[M]- 382.18335 179.6
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.