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

26
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 189.0
[M+Na]+ 396.17815 200.9
[M+NH4]+ 391.22275 195.8
[M+K]+ 412.15209 196.1
[M-H]- 372.18165 196.0
[M+Na-2H]- 394.16360 193.8
[M]+ 373.18838 192.8
[M]- 373.18948 192.8
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