CID 7176240

854102-50-4

Structural Information

Molecular Formula
C12H23NO4
SMILES
CCCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-5-6-7-9(8-10(14)15)13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKey
KVAFMJHZXSBEFB-SECBINFHSA-N
Compound name
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1627 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 160.2
[M+Na]+ 268.15192 164.1
[M-H]- 244.15542 158.6
[M+NH4]+ 263.19652 176.7
[M+K]+ 284.12586 164.1
[M+H-H2O]+ 228.15996 155.0
[M+HCOO]- 290.16090 178.5
[M+CH3COO]- 304.17655 194.6
[M+Na-2H]- 266.13737 161.1
[M]+ 245.16215 162.8
[M]- 245.16325 162.8
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

No patent data available for this compound.