CID 4229290

10436-25-6

Structural Information

Molecular Formula
C16H31NO4
SMILES
CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C16H31NO4/c1-16(2,3)21-15(20)17-13-11-9-7-5-4-6-8-10-12-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
HPTPZJBSQUULAV-UHFFFAOYSA-N
Compound name
11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

301.2253 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.23258 178.6
[M+Na]+ 324.21452 181.0
[M-H]- 300.21802 176.0
[M+NH4]+ 319.25912 192.9
[M+K]+ 340.18846 179.4
[M+H-H2O]+ 284.22256 172.4
[M+HCOO]- 346.22350 196.5
[M+CH3COO]- 360.23915 205.7
[M+Na-2H]- 322.19997 178.6
[M]+ 301.22475 183.3
[M]- 301.22585 183.3
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