CID 5272161

98033-63-7

Structural Information

Molecular Formula
C22H30N2O4
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCC(O3)COC
InChI
InChI=1S/C22H30N2O4/c1-17-14-20(28-24-17)8-6-4-3-5-7-13-26-19-11-9-18(10-12-19)22-23-15-21(27-22)16-25-2/h9-12,14,21H,3-8,13,15-16H2,1-2H3
InChIKey
LJVZYMROJSHUQK-UHFFFAOYSA-N
Compound name
5-[7-[4-[5-(methoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

386.22055 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.22783 194.6
[M+Na]+ 409.20977 200.1
[M-H]- 385.21327 202.4
[M+NH4]+ 404.25437 204.1
[M+K]+ 425.18371 198.4
[M+H-H2O]+ 369.21781 185.1
[M+HCOO]- 431.21875 213.9
[M+CH3COO]- 445.23440 218.9
[M+Na-2H]- 407.19522 193.3
[M]+ 386.22000 202.8
[M]- 386.22110 202.8
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