CID 59725

103059-95-6

Structural Information

Molecular Formula
C13H21N3O6
SMILES
CC(C)[C@@H](C(=O)NC(C1CN2C(O1)CC2=O)C(C(=O)O)O)N
InChI
InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(11(18)13(20)21)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6?,8?,9-,10?,11?/m0/s1
InChIKey
LAYRWBLEHAAUDH-IJBOIRIQSA-N
Compound name
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14304 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15032 181.0
[M+Na]+ 338.13226 179.6
[M-H]- 314.13576 180.3
[M+NH4]+ 333.17686 185.5
[M+K]+ 354.10620 184.8
[M+H-H2O]+ 298.14030 168.0
[M+HCOO]- 360.14124 191.0
[M+CH3COO]- 374.15689 212.2
[M+Na-2H]- 336.11771 174.5
[M]+ 315.14249 186.1
[M]- 315.14359 186.1
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

No patent data available for this compound.