CID 500889

(1s,6s,10s)-1,6,10-trimethyl-5-oxa-4-oxotricyclo[7.4.0.0<2,6>]tridec-7-ene-10-carboxylic acid

Structural Information

Molecular Formula
C16H22O4
SMILES
C[C@]12CCC[C@]([C@@H]1C=C[C@]3(C2CC(=O)O3)C)(C)C(=O)O
InChI
InChI=1S/C16H22O4/c1-14-6-4-7-15(2,13(18)19)10(14)5-8-16(3)11(14)9-12(17)20-16/h5,8,10-11H,4,6-7,9H2,1-3H3,(H,18,19)/t10-,11?,14+,15+,16+/m1/s1
InChIKey
SHPPNIIVJSBNKW-RNNHRCFXSA-N
Compound name
(3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.1518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 162.0
[M+Na]+ 301.14102 169.7
[M-H]- 277.14452 166.2
[M+NH4]+ 296.18562 185.9
[M+K]+ 317.11496 167.5
[M+H-H2O]+ 261.14906 158.3
[M+HCOO]- 323.15000 174.8
[M+CH3COO]- 337.16565 197.1
[M+Na-2H]- 299.12647 166.4
[M]+ 278.15125 160.5
[M]- 278.15235 160.5
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.