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]+ 258.169996 160.9
[M+Na]+ 280.151938 165.1
[M-H]- 256.155444 159.4
[M+NH4]+ 275.196543 176.9
[M+K]+ 296.125878 164.8
[M+H-H2O]+ 240.159980 156.4
[M+HCOO]- 302.160921 177.5
[M+CH3COO]- 316.176571 197.1
[M+Na-2H]- 278.137386 162.5
[M]+ 257.16217142 162.6
[M]- 257.16326858 162.6
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.