CID 158755

Oryzalexin a

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C
InChI
InChI=1S/C20H30O2/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/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1
InChIKey
QOWLIQGNZBOQNG-JECYIRHJSA-N
Compound name
(2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

12
Patents

302.22458 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 171.5
[M+Na]+ 325.213798 178.7
[M-H]- 301.217304 174.7
[M+NH4]+ 320.258403 194.5
[M+K]+ 341.187738 173.6
[M+H-H2O]+ 285.221840 166.2
[M+HCOO]- 347.222781 182.2
[M+CH3COO]- 361.238431 206.7
[M+Na-2H]- 323.199246 173.9
[M]+ 302.22403142 166.9
[M]- 302.22512858 166.9
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