CID 118707474

Chembl3314202

Structural Information

Molecular Formula
C17H18O4
SMILES
CC(=O)OCC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C
InChI
InChI=1S/C17H18O4/c1-8-10-4-14(10)17(3)6-15-11(5-13(8)17)12(16(19)21-15)7-20-9(2)18/h6,10,13-14H,1,4-5,7H2,2-3H3/t10-,13+,14-,17-/m1/s1
InChIKey
UMDGLGBILDVFOU-KEAXFYSCSA-N
Compound name
[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1205 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 165.6
[M+Na]+ 309.10972 177.5
[M-H]- 285.11322 173.4
[M+NH4]+ 304.15432 184.1
[M+K]+ 325.08366 173.0
[M+H-H2O]+ 269.11776 162.8
[M+HCOO]- 331.11870 181.7
[M+CH3COO]- 345.13435 205.8
[M+Na-2H]- 307.09517 167.1
[M]+ 286.11995 172.6
[M]- 286.12105 172.6
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

No patent data available for this compound.