CID 5271180

Chembl162218

Structural Information

Molecular Formula
C22H31NO5
SMILES
CCC1=C(C(=NO1)CC)CCCCCCOC2=C(C=C(C=C2)OC)C(=O)OC
InChI
InChI=1S/C22H31NO5/c1-5-19-17(20(6-2)28-23-19)11-9-7-8-10-14-27-21-13-12-16(25-3)15-18(21)22(24)26-4/h12-13,15H,5-11,14H2,1-4H3
InChIKey
JCEXBKPJQCGGJI-UHFFFAOYSA-N
Compound name
methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.2202 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.22748 196.9
[M+Na]+ 412.20942 203.1
[M-H]- 388.21292 202.6
[M+NH4]+ 407.25402 207.9
[M+K]+ 428.18336 201.3
[M+H-H2O]+ 372.21746 188.0
[M+HCOO]- 434.21840 217.2
[M+CH3COO]- 448.23405 222.6
[M+Na-2H]- 410.19487 195.1
[M]+ 389.21965 208.0
[M]- 389.22075 208.0
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.