CID 2762097

959581-02-3

Structural Information

Molecular Formula
C16H20FNO4
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=CC=C2F
InChI
InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)17/h4-7,11-12H,8-9H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
InChIKey
LNANJBYDRSFKDR-NWDGAFQWSA-N
Compound name
(3S,4R)-4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

309.13763 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14491 170.5
[M+Na]+ 332.12685 176.7
[M-H]- 308.13035 173.4
[M+NH4]+ 327.17145 185.2
[M+K]+ 348.10079 174.3
[M+H-H2O]+ 292.13489 163.1
[M+HCOO]- 354.13583 185.9
[M+CH3COO]- 368.15148 201.6
[M+Na-2H]- 330.11230 168.9
[M]+ 309.13708 169.4
[M]- 309.13818 169.4
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