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

48
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.