CID 86289490

Oryzalexin e

Structural Information

Molecular Formula
C20H32O2
SMILES
C[C@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C
InChI
InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1
InChIKey
RGLTYROISYBKIW-BDUQCRIQSA-N
Compound name
(2R,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3
Patents

304.24023 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 173.9
[M+Na]+ 327.22945 180.7
[M-H]- 303.23295 175.7
[M+NH4]+ 322.27405 197.8
[M+K]+ 343.20339 175.5
[M+H-H2O]+ 287.23749 168.9
[M+HCOO]- 349.23843 182.8
[M+CH3COO]- 363.25408 203.8
[M+Na-2H]- 325.21490 177.5
[M]+ 304.23968 168.4
[M]- 304.24078 168.4
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