CID 145709188

2165979-04-2

Structural Information

Molecular Formula
C13H23NO4
SMILES
C[C@]1(CCC[C@H](C1)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9-6-5-7-13(4,8-9)10(15)16/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13-/m1/s1
InChIKey
XCPMDVSCEXNFGR-NOZJJQNGSA-N
Compound name
cis-(1R,3R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

257.16272 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.169996 159.7
[M+Na]+ 280.151938 163.5
[M-H]- 256.155444 161.1
[M+NH4]+ 275.196543 177.6
[M+K]+ 296.125878 163.2
[M+H-H2O]+ 240.159980 155.4
[M+HCOO]- 302.160921 175.9
[M+CH3COO]- 316.176571 194.2
[M+Na-2H]- 278.137386 162.2
[M]+ 257.16217142 157.4
[M]- 257.16326858 157.4
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

patents stripe