CID 333247

17337-71-2

Structural Information

Molecular Formula
C22H27N3O4
SMILES
CCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H27N3O4/c1-2-9-18(25-22(28)29-15-17-12-7-4-8-13-17)21(27)24-19(20(23)26)14-16-10-5-3-6-11-16/h3-8,10-13,18-19H,2,9,14-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)
InChIKey
GIKKFYSYHXJPJI-UHFFFAOYSA-N
Compound name
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.20016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20744 198.0
[M+Na]+ 420.18938 197.4
[M-H]- 396.19288 202.4
[M+NH4]+ 415.23398 206.4
[M+K]+ 436.16332 195.3
[M+H-H2O]+ 380.19742 187.9
[M+HCOO]- 442.19836 218.4
[M+CH3COO]- 456.21401 229.0
[M+Na-2H]- 418.17483 196.2
[M]+ 397.19961 196.8
[M]- 397.20071 196.8
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.