CID 3054643

71548-68-0

Structural Information

Molecular Formula
C25H26ClNO3
SMILES
CCCC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H26ClNO3/c1-3-14-25(2,24(28)29-18-21-5-4-15-27-17-21)30-23-12-8-20(9-13-23)16-19-6-10-22(26)11-7-19/h4-13,15,17H,3,14,16,18H2,1-2H3
InChIKey
IOBUQRFHGSZURK-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

423.16013 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16741 204.0
[M+Na]+ 446.14935 209.7
[M-H]- 422.15285 211.3
[M+NH4]+ 441.19395 212.8
[M+K]+ 462.12329 203.2
[M+H-H2O]+ 406.15739 193.3
[M+HCOO]- 468.15833 217.9
[M+CH3COO]- 482.17398 224.8
[M+Na-2H]- 444.13480 206.3
[M]+ 423.15958 209.9
[M]- 423.16068 209.9
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