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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.14891	170.1
[M+Na]+	333.13085	173.4
[M-H]-	309.13435	175.2
[M+NH4]+	328.17545	175.3
[M+K]+	349.10479	178.8
[M+H-H2O]+	293.13889	167.6
[M+HCOO]-	355.13983	180.8
[M+CH3COO]-	369.15548	196.0
[M+Na-2H]-	331.11630	175.5
[M]+	310.14108	167.2
[M]-	310.14218	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe