CID 16073934

Benzyl n-[(1s)-1-[[4-(dimethylamino)-1-(2-fluoroacetyl)-4-oxo-butyl]carbamoyl]-2-methyl-butyl]carbamate

Structural Information

Molecular Formula
C22H32FN3O5
SMILES
CCC(C)[C@@H](C(=O)NC(CCC(=O)N(C)C)C(=O)CF)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C22H32FN3O5/c1-5-15(2)20(25-22(30)31-14-16-9-7-6-8-10-16)21(29)24-17(18(27)13-23)11-12-19(28)26(3)4/h6-10,15,17,20H,5,11-14H2,1-4H3,(H,24,29)(H,25,30)/t15?,17?,20-/m0/s1
InChIKey
RKGZUGUTFRGBHD-LAGYLCCXSA-N
Compound name
benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.2326 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23988 209.4
[M+Na]+ 460.22182 208.0
[M-H]- 436.22532 211.0
[M+NH4]+ 455.26642 217.4
[M+K]+ 476.19576 208.9
[M+H-H2O]+ 420.22986 199.3
[M+HCOO]- 482.23080 227.1
[M+CH3COO]- 496.24645 241.7
[M+Na-2H]- 458.20727 202.5
[M]+ 437.23205 211.5
[M]- 437.23315 211.5
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.