CID 2762112

851485-00-2

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

76
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 174.1
[M+Na]+ 348.09732 181.1
[M-H]- 324.10082 178.4
[M+NH4]+ 343.14192 189.2
[M+K]+ 364.07126 177.3
[M+H-H2O]+ 308.10536 168.3
[M+HCOO]- 370.10630 186.1
[M+CH3COO]- 384.12195 202.6
[M+Na-2H]- 346.08277 172.7
[M]+ 325.10755 176.2
[M]- 325.10865 176.2
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