CID 5468719

Rietone 1

Structural Information

Molecular Formula
C24H32O6
SMILES
CC(=CC(=O)C(/C(=C/CC/C(=C/CC1=CC(=C(C=C1O)CC(=O)OC)O)/C)/C)O)C
InChI
InChI=1S/C24H32O6/c1-15(2)11-22(27)24(29)17(4)8-6-7-16(3)9-10-18-12-21(26)19(13-20(18)25)14-23(28)30-5/h8-9,11-13,24-26,29H,6-7,10,14H2,1-5H3/b16-9+,17-8+
InChIKey
BMWQZICHUPZIIN-AAZCYQLISA-N
Compound name
methyl 2-[2,5-dihydroxy-4-[(2E,6E)-8-hydroxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.21988 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 201.7
[M+Na]+ 439.20910 203.8
[M-H]- 415.21260 199.9
[M+NH4]+ 434.25370 209.9
[M+K]+ 455.18304 200.1
[M+H-H2O]+ 399.21714 195.1
[M+HCOO]- 461.21808 213.1
[M+CH3COO]- 475.23373 223.8
[M+Na-2H]- 437.19455 191.9
[M]+ 416.21933 203.7
[M]- 416.22043 203.7
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.