CID 10131259

204254-96-6

Structural Information

Molecular Formula
C14H22O4
SMILES
CCC(CC)O[C@@H]1C=C(C[C@H]2[C@@H]1O2)C(=O)OCC
InChI
InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKey
XZXCGRFGEVXWIT-FRRDWIJNSA-N
Compound name
ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

254.15181 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.15909 157.4
[M+Na]+ 277.14103 168.9
[M+NH4]+ 272.18563 165.1
[M+K]+ 293.11497 165.6
[M-H]- 253.14453 166.0
[M+Na-2H]- 275.12648 161.8
[M]+ 254.15126 162.4
[M]- 254.15236 162.4
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