CID 5272159

98033-97-7

Structural Information

Molecular Formula
C21H28N2O4
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCC(O3)CO
InChI
InChI=1S/C21H28N2O4/c1-16-13-19(27-23-16)7-5-3-2-4-6-12-25-18-10-8-17(9-11-18)21-22-14-20(15-24)26-21/h8-11,13,20,24H,2-7,12,14-15H2,1H3
InChIKey
RKCXCQAZSOBASC-UHFFFAOYSA-N
Compound name
[2-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazol-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.