CID 13787047

Schembl11148990

Structural Information

Molecular Formula
C12H23N3O4
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N)N
InChI
InChI=1S/C12H23N3O4/c1-7(13)11(18)15-8(10(14)17)5-6-9(16)19-12(2,3)4/h7-8H,5-6,13H2,1-4H3,(H2,14,17)(H,15,18)/t7-,8+/m0/s1
InChIKey
DGGXMGOWINJHNE-JGVFFNPUSA-N
Compound name
tert-butyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

273.16885 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.17613 166.3
[M+Na]+ 296.15807 168.6
[M-H]- 272.16157 165.0
[M+NH4]+ 291.20267 180.7
[M+K]+ 312.13201 169.7
[M+H-H2O]+ 256.16611 160.0
[M+HCOO]- 318.16705 185.0
[M+CH3COO]- 332.18270 207.5
[M+Na-2H]- 294.14352 163.7
[M]+ 273.16830 164.9
[M]- 273.16940 164.9
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

patents stripe