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 184.5
[M+Na]+ 379.18798 193.4
[M-H]- 355.19148 190.7
[M+NH4]+ 374.23258 201.6
[M+K]+ 395.16192 190.0
[M+H-H2O]+ 339.19602 179.6
[M+HCOO]- 401.19696 191.4
[M+CH3COO]- 415.21261 193.7
[M+Na-2H]- 377.17343 186.5
[M]+ 356.19821 186.9
[M]- 356.19931 186.9
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.