CID 17040088

2-(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetic acid

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)NC1(CCCCC1)CC(=O)O
InChI
InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
GDTCTMDFEONLJC-UHFFFAOYSA-N
Compound name
2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

257.16272 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17000 160.9
[M+Na]+ 280.15194 163.6
[M-H]- 256.15544 161.8
[M+NH4]+ 275.19654 178.4
[M+K]+ 296.12588 163.3
[M+H-H2O]+ 240.15998 156.1
[M+HCOO]- 302.16092 177.0
[M+CH3COO]- 316.17657 193.0
[M+Na-2H]- 278.13739 163.8
[M]+ 257.16217 158.1
[M]- 257.16327 158.1
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

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