CID 5272158

98033-99-9

Structural Information

Molecular Formula
C21H28N2O4
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NC(CO3)CO
InChI
InChI=1S/C21H28N2O4/c1-16-13-20(27-23-16)7-5-3-2-4-6-12-25-19-10-8-17(9-11-19)21-22-18(14-24)15-26-21/h8-11,13,18,24H,2-7,12,14-15H2,1H3
InChIKey
UZLKTKMUKCZQRE-UHFFFAOYSA-N
Compound name
[2-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

372.2049 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.21218 190.1
[M+Na]+ 395.19412 195.6
[M-H]- 371.19762 196.8
[M+NH4]+ 390.23872 199.5
[M+K]+ 411.16806 193.3
[M+H-H2O]+ 355.20216 181.1
[M+HCOO]- 417.20310 208.3
[M+CH3COO]- 431.21875 213.6
[M+Na-2H]- 393.17957 189.0
[M]+ 372.20435 196.3
[M]- 372.20545 196.3
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