CID 25114442

Pf-04418948

Structural Information

Molecular Formula
C23H20FNO5
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)OCC3(CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)O
InChI
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
InChIKey
LWJGMYMNSNVCEM-UHFFFAOYSA-N
Compound name
1-(4-fluorobenzoyl)-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

25
References

9
Patents

409.13254 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13982 197.5
[M+Na]+ 432.12176 202.9
[M-H]- 408.12526 203.5
[M+NH4]+ 427.16636 201.8
[M+K]+ 448.09570 202.2
[M+H-H2O]+ 392.12980 181.3
[M+HCOO]- 454.13074 211.7
[M+CH3COO]- 468.14639 224.1
[M+Na-2H]- 430.10721 198.0
[M]+ 409.13199 207.5
[M]- 409.13309 207.5
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