CID 44537807

Dg-051

Structural Information

Molecular Formula
C21H24ClNO4
SMILES
C1C[C@H](N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m0/s1
InChIKey
PVCTYSQBVIGZRU-KRWDZBQOSA-N
Compound name
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

92
Patents

389.13937 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14665 191.9
[M+Na]+ 412.12859 197.1
[M-H]- 388.13209 198.2
[M+NH4]+ 407.17319 203.4
[M+K]+ 428.10253 191.3
[M+H-H2O]+ 372.13663 182.9
[M+HCOO]- 434.13757 205.7
[M+CH3COO]- 448.15322 214.7
[M+Na-2H]- 410.11404 190.0
[M]+ 389.13882 195.1
[M]- 389.13992 195.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe