CID 102163922

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

Structural Information

Molecular Formula
C24H38O6
SMILES
CCCCCCCCCCCCC[C@H](CC1=C(C(=O)C=C(C1=O)OC)O)OC(=O)C
InChI
InChI=1S/C24H38O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(30-18(2)25)16-20-23(27)21(26)17-22(29-3)24(20)28/h17,19,27H,4-16H2,1-3H3/t19-/m1/s1
InChIKey
UXLMJHNFDRMGPW-LJQANCHMSA-N
Compound name
[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.26685 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27413 205.3
[M+Na]+ 445.25607 208.3
[M-H]- 421.25957 205.7
[M+NH4]+ 440.30067 215.0
[M+K]+ 461.23001 205.1
[M+H-H2O]+ 405.26411 197.3
[M+HCOO]- 467.26505 221.6
[M+CH3COO]- 481.28070 229.6
[M+Na-2H]- 443.24152 199.5
[M]+ 422.26630 214.1
[M]- 422.26740 214.1
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.