CID 176495

Oryzalexin c

Structural Information

Molecular Formula
C20H28O2
SMILES
C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CCC(=O)C3(C)C)C)C=C
InChI
InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1
InChIKey
IOCKHKBAJGJHFL-FCNFAXOHSA-N
Compound name
(4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthrene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

300.20892 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 173.6
[M+Na]+ 323.19814 184.9
[M+NH4]+ 318.24274 186.7
[M+K]+ 339.17208 171.4
[M-H]- 299.20164 176.4
[M+Na-2H]- 321.18359 179.5
[M]+ 300.20837 176.5
[M]- 300.20947 176.5
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

patents stripe