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]+ 352.190716 186.5
[M+Na]+ 374.172658 194.9
[M-H]- 350.176164 195.0
[M+NH4]+ 369.217263 198.5
[M+K]+ 390.146598 190.5
[M+H-H2O]+ 334.180700 177.5
[M+HCOO]- 396.181641 207.1
[M+CH3COO]- 410.197291 213.8
[M+Na-2H]- 372.158106 186.6
[M]+ 351.18289142 192.0
[M]- 351.18398858 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

literature stripe

Patent stripe

No patent data available for this compound.