CID 515987

Chembl96887

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC=CC(=C3)CO
InChI
InChI=1S/C22H25NO3/c1-15-10-20(19-7-4-6-18(13-19)14-24)11-16(2)22(15)25-9-5-8-21-12-17(3)23-26-21/h4,6-7,10-13,24H,5,8-9,14H2,1-3H3
InChIKey
DCAVLOPNTQJERQ-UHFFFAOYSA-N
Compound name
[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.18344 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 186.5
[M+Na]+ 374.17266 194.9
[M-H]- 350.17616 195.0
[M+NH4]+ 369.21726 198.5
[M+K]+ 390.14660 190.5
[M+H-H2O]+ 334.18070 177.5
[M+HCOO]- 396.18164 207.1
[M+CH3COO]- 410.19729 213.8
[M+Na-2H]- 372.15811 186.6
[M]+ 351.18289 192.0
[M]- 351.18399 192.0
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

No patent data available for this compound.