CID 14779835

N-alpha-t-butyloxycarbonyl-l-aspartic acid beta-allyl ester

Structural Information

Molecular Formula
C12H19NO6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC=C)C(=O)O
InChI
InChI=1S/C12H19NO6/c1-5-6-18-9(14)7-8(10(15)16)13-11(17)19-12(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKey
WZMNSEVEWIDHND-QMMMGPOBSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

273.12125 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12853 161.3
[M+Na]+ 296.11047 165.4
[M-H]- 272.11397 159.7
[M+NH4]+ 291.15507 176.3
[M+K]+ 312.08441 165.9
[M+H-H2O]+ 256.11851 156.0
[M+HCOO]- 318.11945 179.5
[M+CH3COO]- 332.13510 197.4
[M+Na-2H]- 294.09592 161.5
[M]+ 273.12070 164.7
[M]- 273.12180 164.7
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