CID 3293438

4-tert-butylcyclohexano-15-crown-5

Structural Information

Molecular Formula
C18H34O5
SMILES
CC(C)(C)C1CCC2C(C1)OCCOCCOCCOCCO2
InChI
InChI=1S/C18H34O5/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/h15-17H,4-14H2,1-3H3
InChIKey
KEDVODGFVKTPLB-UHFFFAOYSA-N
Compound name
17-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

330.24063 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 178.9
[M+Na]+ 353.22985 179.0
[M-H]- 329.23335 182.7
[M+NH4]+ 348.27445 183.6
[M+K]+ 369.20379 184.3
[M+H-H2O]+ 313.23789 176.9
[M+HCOO]- 375.23883 183.9
[M+CH3COO]- 389.25448 200.4
[M+Na-2H]- 351.21530 182.8
[M]+ 330.24008 171.9
[M]- 330.24118 171.9
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

patents stripe