CID 12991809

11,20-dihydroxysugiol

Structural Information

Molecular Formula

C₂₀H₂₈O₄

SMILES

CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)CO)O)O

InChI

InChI=1S/C20H28O4/c1-11(2)12-8-13-14(22)9-15-19(3,4)6-5-7-20(15,10-21)16(13)18(24)17(12)23/h8,11,15,21,23-24H,5-7,9-10H2,1-4H3/t15-,20+/m0/s1

InChIKey

PUXJVXOVZKVJTD-MGPUTAFESA-N

Compound name

(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 332.19876 Da
Monoisotopic Mass: 3.9
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]+	333.206036	178.8
[M+Na]+	355.187978	186.1
[M-H]-	331.191484	179.9
[M+NH4]+	350.232583	197.4
[M+K]+	371.161918	181.6
[M+H-H2O]+	315.196020	174.0
[M+HCOO]-	377.196961	188.4
[M+CH3COO]-	391.212611	209.0
[M+Na-2H]-	353.173426	179.8
[M]+	332.19821142	176.6
[M]-	332.19930858	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe