CID 11257519

Chembl202429

Structural Information

Molecular Formula
C18H24FN3O5
SMILES
CN(C)C(=O)CCC(C(=O)CF)NC(=O)CNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C18H24FN3O5/c1-22(2)17(25)9-8-14(15(23)10-19)21-16(24)11-20-18(26)27-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,20,26)(H,21,24)
InChIKey
HMXBVASPAGOLIL-UHFFFAOYSA-N
Compound name
benzyl N-[2-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

381.17 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17728 191.2
[M+Na]+ 404.15922 191.9
[M-H]- 380.16272 193.3
[M+NH4]+ 399.20382 201.6
[M+K]+ 420.13316 192.3
[M+H-H2O]+ 364.16726 181.2
[M+HCOO]- 426.16820 212.1
[M+CH3COO]- 440.18385 228.3
[M+Na-2H]- 402.14467 188.5
[M]+ 381.16945 193.0
[M]- 381.17055 193.0
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

patents stripe