CID 7018772

99532-86-2

Structural Information

Molecular Formula
C12H24N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)OC
InChI
InChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-9(10(15)17-4)7-5-6-8-13/h9H,5-8,13H2,1-4H3,(H,14,16)/t9-/m0/s1
InChIKey
UEBNVLLIWJWEKV-VIFPVBQESA-N
Compound name
methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

502
Patents

260.1736 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18088 164.3
[M+Na]+ 283.16282 167.7
[M-H]- 259.16632 163.4
[M+NH4]+ 278.20742 180.2
[M+K]+ 299.13676 168.3
[M+H-H2O]+ 243.17086 158.2
[M+HCOO]- 305.17180 184.4
[M+CH3COO]- 319.18745 201.0
[M+Na-2H]- 281.14827 164.8
[M]+ 260.17305 166.7
[M]- 260.17415 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

literature stripe

Patent stripe

patents stripe