CID 3705956

851484-94-1

Structural Information

Molecular Formula
C17H23NO5
SMILES
CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-13(14(10-18)15(19)20)11-5-7-12(22-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)
InChIKey
ISEHHCOIDMZBSU-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

321.15762 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16490 174.8
[M+Na]+ 344.14684 180.3
[M-H]- 320.15034 178.8
[M+NH4]+ 339.19144 188.9
[M+K]+ 360.12078 178.8
[M+H-H2O]+ 304.15488 168.1
[M+HCOO]- 366.15582 191.1
[M+CH3COO]- 380.17147 204.1
[M+Na-2H]- 342.13229 173.5
[M]+ 321.15707 176.6
[M]- 321.15817 176.6
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