CID 22010149

4-[2-cyano-5-(3-pyridylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

Structural Information

Molecular Formula
C24H22N2O4
SMILES
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CN=CC=C3)C#N
InChI
InChI=1S/C24H22N2O4/c1-17-5-2-3-7-21(17)22(10-11-24(27)28)30-23-13-20(9-8-19(23)14-25)29-16-18-6-4-12-26-15-18/h2-9,12-13,15,22H,10-11,16H2,1H3,(H,27,28)
InChIKey
PSXQURRBXDSABO-UHFFFAOYSA-N
Compound name
4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

402.15796 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16524 200.2
[M+Na]+ 425.14718 207.4
[M-H]- 401.15068 204.3
[M+NH4]+ 420.19178 206.7
[M+K]+ 441.12112 200.5
[M+H-H2O]+ 385.15522 182.9
[M+HCOO]- 447.15616 214.7
[M+CH3COO]- 461.17181 229.6
[M+Na-2H]- 423.13263 199.7
[M]+ 402.15741 197.2
[M]- 402.15851 197.2
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