CID 382320

Nsc669778

Structural Information

Molecular Formula
C22H33N3O6
SMILES
CC(C)(C)OC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H33N3O6/c1-21(2,3)30-17(26)13-16(25-20(29)31-22(4,5)6)19(28)24-15(18(23)27)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H2,23,27)(H,24,28)(H,25,29)
InChIKey
HZXWVCLHZLFBCA-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.23694 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.24422 204.1
[M+Na]+ 458.22616 203.4
[M-H]- 434.22966 205.7
[M+NH4]+ 453.27076 201.5
[M+K]+ 474.20010 204.8
[M+H-H2O]+ 418.23420 196.4
[M+HCOO]- 480.23514 219.9
[M+CH3COO]- 494.25079 236.2
[M+Na-2H]- 456.21161 201.8
[M]+ 435.23639 205.9
[M]- 435.23749 205.9
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.