CID 3038641

41757-95-3

Structural Information

Molecular Formula
C16H22O6
SMILES
CC(=O)C1=CC2=C(C=C1)OCCOCCOCCOCCO2
InChI
InChI=1S/C16H22O6/c1-13(17)14-2-3-15-16(12-14)22-11-9-20-7-5-18-4-6-19-8-10-21-15/h2-3,12H,4-11H2,1H3
InChIKey
XNJYHEGDUAQGEE-UHFFFAOYSA-N
Compound name
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

59
Patents

310.14163 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14891 166.2
[M+Na]+ 333.13085 176.9
[M+NH4]+ 328.17545 171.6
[M+K]+ 349.10479 173.7
[M-H]- 309.13435 174.8
[M+Na-2H]- 331.11630 168.5
[M]+ 310.14108 169.8
[M]- 310.14218 169.8
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