CID 71461223

Chembl2204622

Structural Information

Molecular Formula
C19H36N2O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H36N2O5/c1-11(2)13(21-17(24)26-19(8,9)10)15(22)20-14(12(3)4)16(23)25-18(5,6)7/h11-14H,1-10H3,(H,20,22)(H,21,24)/t13-,14-/m0/s1
InChIKey
TUAPIIOEOFTQFN-KBPBESRZSA-N
Compound name
tert-butyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

372.26242 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.26970 190.8
[M+Na]+ 395.25164 208.9
[M-H]- 371.25514 205.4
[M+NH4]+ 390.29624 208.8
[M+K]+ 411.22558 194.0
[M+H-H2O]+ 355.25968 185.4
[M+HCOO]- 417.26062 196.4
[M+CH3COO]- 431.27627 226.3
[M+Na-2H]- 393.23709 186.4
[M]+ 372.26187 196.6
[M]- 372.26297 196.6
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