CID 9947731

Ns-220

Structural Information

Molecular Formula
C21H27NO5
SMILES
CC1=CC=C(C=C1)C2=NC(=C(O2)C)CCCCC3COC(OC3)(C)C(=O)O
InChI
InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24)
InChIKey
IMYPSTHZBIWMNA-UHFFFAOYSA-N
Compound name
2-methyl-5-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

97
Patents

373.18893 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19621 190.9
[M+Na]+ 396.17815 196.8
[M-H]- 372.18165 199.7
[M+NH4]+ 391.22275 200.5
[M+K]+ 412.15209 196.6
[M+H-H2O]+ 356.18619 183.1
[M+HCOO]- 418.18713 205.2
[M+CH3COO]- 432.20278 215.5
[M+Na-2H]- 394.16360 191.0
[M]+ 373.18838 194.7
[M]- 373.18948 194.7
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.