CID 71362977

460720-06-3

Structural Information

Molecular Formula
C20H30O5
SMILES
C1CCC(=CC1)CC2(CCC3C(C2)O3)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C20H30O5/c21-18(22)8-4-5-9-19(23)24-14-20(11-10-16-17(13-20)25-16)12-15-6-2-1-3-7-15/h6,16-17H,1-5,7-14H2,(H,21,22)
InChIKey
YDTZBKFQBHMJTA-UHFFFAOYSA-N
Compound name
6-[[3-(cyclohexen-1-ylmethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxy]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.216596 183.9
[M+Na]+ 373.198538 187.1
[M-H]- 349.202044 189.1
[M+NH4]+ 368.243143 192.6
[M+K]+ 389.172478 185.5
[M+H-H2O]+ 333.206580 177.0
[M+HCOO]- 395.207521 195.7
[M+CH3COO]- 409.223171 211.9
[M+Na-2H]- 371.183986 184.9
[M]+ 350.20877142 186.2
[M]- 350.20986858 186.2
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

No patent data available for this compound.