CID 12520240

4'-methoxycarbonylbenzo-15-crown 5-ether

Structural Information

Molecular Formula
C16H22O7
SMILES
COC(=O)C1=CC2=C(C=C1)OCCOCCOCCOCCO2
InChI
InChI=1S/C16H22O7/c1-18-16(17)13-2-3-14-15(12-13)23-11-9-21-7-5-19-4-6-20-8-10-22-14/h2-3,12H,4-11H2,1H3
InChIKey
PMGUUVHWCHSZKY-UHFFFAOYSA-N
Compound name
methyl 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

326.13657 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14385 168.9
[M+Na]+ 349.12579 179.1
[M+NH4]+ 344.17039 173.7
[M+K]+ 365.09973 176.4
[M-H]- 325.12929 176.9
[M+Na-2H]- 347.11124 170.7
[M]+ 326.13602 172.2
[M]- 326.13712 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

patents stripe