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

12
Patents

326.13657 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.143846 172.3
[M+Na]+ 349.125788 175.6
[M-H]- 325.129294 177.5
[M+NH4]+ 344.170393 176.9
[M+K]+ 365.099728 181.6
[M+H-H2O]+ 309.133830 169.6
[M+HCOO]- 371.134771 183.3
[M+CH3COO]- 385.150421 197.6
[M+Na-2H]- 347.111236 177.9
[M]+ 326.13602142 170.8
[M]- 326.13711858 170.8
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