CID 53022

Dimethylhymenoxon

Structural Information

Molecular Formula
C17H26O5
SMILES
C[C@@H]1CC2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3OC)OC)C)C(=C)C(=O)O2
InChI
InChI=1S/C17H26O5/c1-9-6-13-11(10(2)15(18)21-13)8-17(3)12(9)7-14(19-4)22-16(17)20-5/h9,11-14,16H,2,6-8H2,1,3-5H3/t9-,11-,12+,13?,14-,16-,17+/m1/s1
InChIKey
UPIJOMSSTFKALE-JHJYFTOQSA-N
Compound name
(1S,3R,9R,10S,12R,14R)-12,14-dimethoxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.178 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18528 166.8
[M+Na]+ 333.16722 172.6
[M-H]- 309.17072 173.9
[M+NH4]+ 328.21182 184.2
[M+K]+ 349.14116 174.6
[M+H-H2O]+ 293.17526 163.3
[M+HCOO]- 355.17620 179.2
[M+CH3COO]- 369.19185 208.9
[M+Na-2H]- 331.15267 167.9
[M]+ 310.17745 165.5
[M]- 310.17855 165.5
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.