CID 2762112

851484-56-5

Structural Information

Molecular Formula
C16H20ClNO4
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKey
NSBYJYHHDUOADW-QWHCGFSZSA-N
Compound name
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

325.1081 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11538 173.2
[M+Na]+ 348.09732 183.1
[M+NH4]+ 343.14192 178.9
[M+K]+ 364.07126 180.9
[M-H]- 324.10082 173.2
[M+Na-2H]- 346.08277 176.4
[M]+ 325.10755 174.6
[M]- 325.10865 174.6
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