CID 102163920

[(2r)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate

Structural Information

Molecular Formula
C22H34O6
SMILES
CCCCCCCCCCC[C@H](CC1=C(C(=O)C=C(C1=O)OC)O)OC(=O)C
InChI
InChI=1S/C22H34O6/c1-4-5-6-7-8-9-10-11-12-13-17(28-16(2)23)14-18-21(25)19(24)15-20(27-3)22(18)26/h15,17,25H,4-14H2,1-3H3/t17-/m1/s1
InChIKey
ZYWAVLTZNSYXDF-QGZVFWFLSA-N
Compound name
[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23553 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24281 196.3
[M+Na]+ 417.22475 200.2
[M-H]- 393.22825 197.1
[M+NH4]+ 412.26935 207.2
[M+K]+ 433.19869 197.4
[M+H-H2O]+ 377.23279 188.7
[M+HCOO]- 439.23373 213.3
[M+CH3COO]- 453.24938 223.8
[M+Na-2H]- 415.21020 191.5
[M]+ 394.23498 204.4
[M]- 394.23608 204.4
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

No patent data available for this compound.