CID 168007553

Cyathadiol

Structural Information

Molecular Formula

C₂₀H₃₂O₂

SMILES

CC(C)C1=C2[C@H]3CCC(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)CO

InChI

InChI=1S/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h11,13,16-17,21-22H,5-10,12H2,1-4H3/t16-,17+,19-,20-/m1/s1

InChIKey

ARKJITGRSNWNOF-PIKOESSRSA-N

Compound name

(3aR,5aR,6S,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.24023 Da
Monoisotopic Mass: 3.1
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]+	305.247506	174.7
[M+Na]+	327.229448	179.3
[M-H]-	303.232954	178.0
[M+NH4]+	322.274053	195.4
[M+K]+	343.203388	176.6
[M+H-H2O]+	287.237490	171.0
[M+HCOO]-	349.238431	186.1
[M+CH3COO]-	363.254081	205.0
[M+Na-2H]-	325.214896	174.1
[M]+	304.23968142	168.7
[M]-	304.24077858	168.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.