CID 9864021

Schembl6036880

Structural Information

Molecular Formula
C22H25NO4
SMILES
CC(C)(C)C1=CC=C(C=C1)N2CC(CC2=O)COC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C22H25NO4/c1-22(2,3)17-6-8-18(9-7-17)23-13-15(12-20(23)24)14-27-19-10-4-16(5-11-19)21(25)26/h4-11,15H,12-14H2,1-3H3,(H,25,26)
InChIKey
YZADMDZNVOBYGR-UHFFFAOYSA-N
Compound name
4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

367.17834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 188.9
[M+Na]+ 390.16756 200.4
[M+NH4]+ 385.21216 194.6
[M+K]+ 406.14150 196.6
[M-H]- 366.17106 191.9
[M+Na-2H]- 388.15301 194.8
[M]+ 367.17779 191.2
[M]- 367.17889 191.2
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