CID 14219389

Argophyllin b

Structural Information

Molecular Formula
C20H28O7
SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H]([C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)CO)O)C
InChI
InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20+/m0/s1
InChIKey
FWOAAAUYUVVHOD-YQRJEGHOSA-N
Compound name
[(1S,2R,4R,6R,8S,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1835 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 180.5
[M+Na]+ 403.17272 188.0
[M-H]- 379.17622 182.4
[M+NH4]+ 398.21732 187.7
[M+K]+ 419.14666 186.9
[M+H-H2O]+ 363.18076 181.8
[M+HCOO]- 425.18170 188.3
[M+CH3COO]- 439.19735 214.8
[M+Na-2H]- 401.15817 178.5
[M]+ 380.18295 183.2
[M]- 380.18405 183.2
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.