CID 150594411

(2s)-2-{[(tert-butoxy)carbonyl]amino}-4,4-dimethylhex-5-enoic acid

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(C)(C)C=C)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-7-13(5,6)8-9(10(15)16)14-11(17)18-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKey
IQOAAHOTKXTXND-VIFPVBQESA-N
Compound name
(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.16272 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17000 161.6
[M+Na]+ 280.15194 166.5
[M+NH4]+ 275.19654 165.0
[M+K]+ 296.12588 165.6
[M-H]- 256.15544 156.8
[M+Na-2H]- 278.13739 160.7
[M]+ 257.16217 160.4
[M]- 257.16327 160.4
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

No patent data available for this compound.