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: 3
Patents: 300.20892 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.216196	168.6
[M+Na]+	323.198138	176.4
[M-H]-	299.201644	173.2
[M+NH4]+	318.242743	192.2
[M+K]+	339.172078	171.6
[M+H-H2O]+	283.206180	162.9
[M+HCOO]-	345.207121	181.0
[M+CH3COO]-	359.222771	208.3
[M+Na-2H]-	321.183586	171.5
[M]+	300.20837142	165.0
[M]-	300.20946858	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe