CID 71454071

Chembl2204624

Structural Information

Molecular Formula
C16H30N2O5
SMILES
CC(C)[C@@H](C(=O)OC(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C16H30N2O5/c1-10(2)12(13(20)22-15(3,4)5)18-11(19)9-17-14(21)23-16(6,7)8/h10,12H,9H2,1-8H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKey
SGFWYAXVPUOPKX-LBPRGKRZSA-N
Compound name
tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

330.21548 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22276 179.7
[M+Na]+ 353.20470 181.9
[M-H]- 329.20820 179.3
[M+NH4]+ 348.24930 197.5
[M+K]+ 369.17864 183.8
[M+H-H2O]+ 313.21274 174.3
[M+HCOO]- 375.21368 193.9
[M+CH3COO]- 389.22933 215.6
[M+Na-2H]- 351.19015 178.7
[M]+ 330.21493 183.6
[M]- 330.21603 183.6
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