CID 64147069

2-{[(tert-butoxy)carbonyl]amino}-4-methylhexanoic acid

Structural Information

Molecular Formula
C12H23NO4
SMILES
CCC(C)CC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-6-8(2)7-9(10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)
InChIKey
MWOMAVYZRMNVDD-UHFFFAOYSA-N
Compound name
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1627 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 159.8
[M+Na]+ 268.15192 163.5
[M-H]- 244.15542 158.2
[M+NH4]+ 263.19652 176.2
[M+K]+ 284.12586 164.0
[M+H-H2O]+ 228.15996 154.7
[M+HCOO]- 290.16090 177.1
[M+CH3COO]- 304.17655 195.6
[M+Na-2H]- 266.13737 159.4
[M]+ 245.16215 161.7
[M]- 245.16325 161.7
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

No patent data available for this compound.