CID 546215

8-{[(tert-butoxy)carbonyl]amino}octanoic acid

Structural Information

Molecular Formula
C13H25NO4
SMILES
CC(C)(C)OC(=O)NCCCCCCCC(=O)O
InChI
InChI=1S/C13H25NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h4-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
FPRZYWCRQHFPSX-UHFFFAOYSA-N
Compound name
8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

409
Patents

259.17834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.18562 165.0
[M+Na]+ 282.16756 168.6
[M-H]- 258.17106 163.0
[M+NH4]+ 277.21216 180.9
[M+K]+ 298.14150 167.8
[M+H-H2O]+ 242.17560 159.4
[M+HCOO]- 304.17654 183.9
[M+CH3COO]- 318.19219 196.7
[M+Na-2H]- 280.15301 166.5
[M]+ 259.17779 168.5
[M]- 259.17889 168.5
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