CID 11452235

Chembl383742

Structural Information

Molecular Formula
C19H26FN3O5
SMILES
C[C@@H](C(=O)NC(CCC(=O)N(C)C)C(=O)CF)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C19H26FN3O5/c1-13(21-19(27)28-12-14-7-5-4-6-8-14)18(26)22-15(16(24)11-20)9-10-17(25)23(2)3/h4-8,13,15H,9-12H2,1-3H3,(H,21,27)(H,22,26)/t13-,15?/m0/s1
InChIKey
NBTZKNVHPWRYEI-CFMCSPIPSA-N
Compound name
benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

395.18564 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.19292 195.9
[M+Na]+ 418.17486 196.0
[M-H]- 394.17836 197.9
[M+NH4]+ 413.21946 205.7
[M+K]+ 434.14880 196.8
[M+H-H2O]+ 378.18290 186.0
[M+HCOO]- 440.18384 215.5
[M+CH3COO]- 454.19949 232.1
[M+Na-2H]- 416.16031 191.5
[M]+ 395.18509 197.4
[M]- 395.18619 197.4
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