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 176.2
[M+Na]+ 373.16216 183.4
[M-H]- 349.16566 179.2
[M+NH4]+ 368.20676 189.1
[M+K]+ 389.13610 183.8
[M+H-H2O]+ 333.17020 174.7
[M+HCOO]- 395.17114 192.2
[M+CH3COO]- 409.18679 211.8
[M+Na-2H]- 371.14761 172.5
[M]+ 350.17239 178.7
[M]- 350.17349 178.7
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