CID 442735

Cornudentanone

Structural Information

Molecular Formula
C22H34O5
SMILES
CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
InChI
InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3
InChIKey
JIUGZSYPFREDLG-UHFFFAOYSA-N
Compound name
1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.24063 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 194.3
[M+Na]+ 401.22985 197.9
[M-H]- 377.23335 196.3
[M+NH4]+ 396.27445 206.5
[M+K]+ 417.20379 195.2
[M+H-H2O]+ 361.23789 186.5
[M+HCOO]- 423.23883 212.7
[M+CH3COO]- 437.25448 222.8
[M+Na-2H]- 399.21530 190.5
[M]+ 378.24008 202.5
[M]- 378.24118 202.5
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

No patent data available for this compound.