CID 71316377

Dtxsid40747705

Structural Information

Molecular Formula
C22H28O4
SMILES
C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@H]1C(=O)CO)C)C
InChI
InChI=1S/C22H28O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15)18(26-22)10-20(16,2)19(12)17(25)11-23/h6-7,9,12,15-16,18-19,23H,4-5,8,10-11H2,1-3H3/t12-,15?,16+,18+,19-,20+,21+,22-/m1/s1
InChIKey
YSIAYLSGHHVHFY-LZJZNGHCSA-N
Compound name
(1S,2S,11S,13R,14S,15S,17S)-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.19876 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.20604 185.2
[M+Na]+ 379.18798 197.0
[M+NH4]+ 374.23258 198.6
[M+K]+ 395.16192 188.4
[M-H]- 355.19148 196.0
[M+Na-2H]- 377.17343 190.6
[M]+ 356.19821 191.7
[M]- 356.19931 191.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.