CID 130328

Ym 534

Structural Information

Molecular Formula
C24H36N2O4
SMILES
CCOC(=O)C(C)(C)CCCCOC1=CC=C(C=C1)OCCCCCN2C=CN=C2
InChI
InChI=1S/C24H36N2O4/c1-4-28-23(27)24(2,3)14-6-9-19-30-22-12-10-21(11-13-22)29-18-8-5-7-16-26-17-15-25-20-26/h10-13,15,17,20H,4-9,14,16,18-19H2,1-3H3
InChIKey
OFCXZLBZYMCRLB-UHFFFAOYSA-N
Compound name
ethyl 6-[4-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

416.26752 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.27480 207.2
[M+Na]+ 439.25674 210.0
[M-H]- 415.26024 209.6
[M+NH4]+ 434.30134 216.1
[M+K]+ 455.23068 206.5
[M+H-H2O]+ 399.26478 196.7
[M+HCOO]- 461.26572 224.6
[M+CH3COO]- 475.28137 225.6
[M+Na-2H]- 437.24219 206.6
[M]+ 416.26697 215.5
[M]- 416.26807 215.5
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