CID 131752039

Acetylbalchanolide

Structural Information

Molecular Formula
C17H24O4
SMILES
CC1C2C(C/C(=C/CC/C(=C/C2OC1=O)/C)/C)OC(=O)C
InChI
InChI=1S/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,12,14-16H,5,7-8H2,1-4H3/b10-6+,11-9+
InChIKey
MNQOAYZWZSDAKZ-BBYAVRKXSA-N
Compound name
[(6E,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16745 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 164.1
[M+Na]+ 315.15667 171.6
[M-H]- 291.16017 167.0
[M+NH4]+ 310.20127 179.5
[M+K]+ 331.13061 171.2
[M+H-H2O]+ 275.16471 162.6
[M+HCOO]- 337.16565 181.3
[M+CH3COO]- 351.18130 200.5
[M+Na-2H]- 313.14212 162.6
[M]+ 292.16690 164.0
[M]- 292.16800 164.0
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