CID 5319830

Millefin

Structural Information

Molecular Formula
C19H26O6
SMILES
CC1C2C(C/C(=C/CC(/C(=C/C2OC1=O)/C)OC(=O)C)/C)OC(=O)C
InChI
InChI=1S/C19H26O6/c1-10-6-7-15(23-13(4)20)11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h6,9,12,15-18H,7-8H2,1-5H3/b10-6+,11-9+
InChIKey
OHMAVTDVTQMMMR-BBYAVRKXSA-N
Compound name
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

350.17294 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18022 179.0
[M+Na]+ 373.16216 187.6
[M+NH4]+ 368.20676 183.1
[M+K]+ 389.13610 186.0
[M-H]- 349.16566 179.5
[M+Na-2H]- 371.14761 178.0
[M]+ 350.17239 179.7
[M]- 350.17349 179.7
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

patents stripe