CID 3080384

128056-05-3

Structural Information

Molecular Formula
C18H24FN7O5
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CC(=O)N(C(=O)N3)CCF)C(=O)N
InChI
InChI=1S/C18H24FN7O5/c19-3-5-26-14(27)7-11(24-18(26)31)16(29)23-12(6-10-8-21-9-22-10)17(30)25-4-1-2-13(25)15(20)28/h8-9,11-13H,1-7H2,(H2,20,28)(H,21,22)(H,23,29)(H,24,31)/t11-,12-,13-/m0/s1
InChIKey
MPDBLYBOXMCSGP-AVGNSLFASA-N
Compound name
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-(2-fluoroethyl)-2,6-dioxo-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.18228 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18956 197.4
[M+Na]+ 460.17150 198.3
[M-H]- 436.17500 196.6
[M+NH4]+ 455.21610 200.3
[M+K]+ 476.14544 194.7
[M+H-H2O]+ 420.17954 186.5
[M+HCOO]- 482.18048 205.2
[M+CH3COO]- 496.19613 228.1
[M+Na-2H]- 458.15695 188.9
[M]+ 437.18173 188.5
[M]- 437.18283 188.5
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.