CID 139016536

Rac-(1r,3s)-3-({[(tert-butoxy)carbonyl]amino}methyl)-3-fluorocyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C12H20FNO4
SMILES
CC(C)(C)OC(=O)NC[C@]1(CC[C@@H](C1)C(=O)O)F
InChI
InChI=1S/C12H20FNO4/c1-11(2,3)18-10(17)14-7-12(13)5-4-8(6-12)9(15)16/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,12+/m0/s1
InChIKey
CHOOWEMZXCWWMZ-QPUJVOFHSA-N
Compound name
(1S,3R)-3-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.13763 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14491 158.7
[M+Na]+ 284.12685 163.6
[M-H]- 260.13035 159.1
[M+NH4]+ 279.17145 178.1
[M+K]+ 300.10079 162.9
[M+H-H2O]+ 244.13489 153.9
[M+HCOO]- 306.13583 176.2
[M+CH3COO]- 320.15148 193.4
[M+Na-2H]- 282.11230 160.1
[M]+ 261.13708 156.8
[M]- 261.13818 156.8
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

No patent data available for this compound.