CID 601053

4-tert-butylbenzo-15-crown-5

Structural Information

Molecular Formula
C18H28O5
SMILES
CC(C)(C)C1=CC2=C(C=C1)OCCOCCOCCOCCO2
InChI
InChI=1S/C18H28O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h4-5,14H,6-13H2,1-3H3
InChIKey
LNNVNAOXLAULPK-UHFFFAOYSA-N
Compound name
17-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

65
Patents

324.19366 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20094 175.1
[M+Na]+ 347.18288 178.3
[M-H]- 323.18638 180.2
[M+NH4]+ 342.22748 180.3
[M+K]+ 363.15682 183.3
[M+H-H2O]+ 307.19092 173.0
[M+HCOO]- 369.19186 184.4
[M+CH3COO]- 383.20751 199.1
[M+Na-2H]- 345.16833 181.7
[M]+ 324.19311 172.2
[M]- 324.19421 172.2
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