CID 53650046

2-{[(tert-butoxy)carbonyl]amino}-6-methylheptanoic acid

Structural Information

Molecular Formula
C13H25NO4
SMILES
CC(C)CCCC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO4/c1-9(2)7-6-8-10(11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)
InChIKey
AMAFOMIBEAFCPF-UHFFFAOYSA-N
Compound name
6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

259.17834 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.18562 164.4
[M+Na]+ 282.16756 167.7
[M-H]- 258.17106 162.7
[M+NH4]+ 277.21216 180.3
[M+K]+ 298.14150 168.0
[M+H-H2O]+ 242.17560 159.2
[M+HCOO]- 304.17654 181.4
[M+CH3COO]- 318.19219 198.6
[M+Na-2H]- 280.15301 163.6
[M]+ 259.17779 166.7
[M]- 259.17889 166.7
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