CID 20636802

7-amino-2-{[(tert-butoxy)carbonyl]amino}heptanoic acid

Structural Information

Molecular Formula
C12H24N2O4
SMILES
CC(C)(C)OC(=O)NC(CCCCCN)C(=O)O
InChI
InChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)7-5-4-6-8-13/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
NTXXFCGREVWJGJ-UHFFFAOYSA-N
Compound name
7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1736 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18088 164.4
[M+Na]+ 283.16282 167.2
[M-H]- 259.16632 162.0
[M+NH4]+ 278.20742 179.5
[M+K]+ 299.13676 167.0
[M+H-H2O]+ 243.17086 158.4
[M+HCOO]- 305.17180 182.9
[M+CH3COO]- 319.18745 199.3
[M+Na-2H]- 281.14827 164.3
[M]+ 260.17305 164.9
[M]- 260.17415 164.9
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.