CID 82035

L-asparagine, n2-[(1,1-dimethylethoxy)carbonyl]-

Structural Information

Molecular Formula
C9H16N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1
InChIKey
FYYSQDHBALBGHX-YFKPBYRVSA-N
Compound name
(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

3047
Patents

232.10593 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.113206 151.3
[M+Na]+ 255.095148 155.4
[M-H]- 231.098654 149.6
[M+NH4]+ 250.139753 167.3
[M+K]+ 271.069088 156.4
[M+H-H2O]+ 215.103190 145.9
[M+HCOO]- 277.104131 170.3
[M+CH3COO]- 291.119781 192.6
[M+Na-2H]- 253.080596 151.8
[M]+ 232.10538142 150.8
[M]- 232.10647858 150.8
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