CID 15476357

Schembl681607

Structural Information

Molecular Formula

C₂₀H₃₀O₆

SMILES

C1CC2C(O2)CC1COC(=O)CCCCCOC(=O)C3CCC4C(C3)O4

InChI

InChI=1S/C20H30O6/c21-19(24-12-13-5-7-15-17(10-13)25-15)4-2-1-3-9-23-20(22)14-6-8-16-18(11-14)26-16/h13-18H,1-12H2

InChIKey

CMWJQPSNGFJMNX-UHFFFAOYSA-N

Compound name

[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 366.20422 Da
Monoisotopic Mass: 2.4
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]+	367.211496	191.2
[M+Na]+	389.193438	194.4
[M-H]-	365.196944	198.3
[M+NH4]+	384.238043	192.4
[M+K]+	405.167378	194.2
[M+H-H2O]+	349.201480	183.9
[M+HCOO]-	411.202421	199.6
[M+CH3COO]-	425.218071	223.0
[M+Na-2H]-	387.178886	190.6
[M]+	366.20367142	197.8
[M]-	366.20476858	197.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe