CID 14681633

Siderone

Structural Information

Molecular Formula

C₂₀H₃₀O₂

SMILES

CC1=CC23CC1CCC2C4(CCCC(C4CC3=O)(C)CO)C

InChI

InChI=1S/C20H30O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-16,21H,4-9,11-12H2,1-3H3

InChIKey

CTULHRFLFQFJDU-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 302.22458 Da
Monoisotopic Mass: 3.7
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]+	303.231856	175.5
[M+Na]+	325.213798	181.7
[M-H]-	301.217304	178.2
[M+NH4]+	320.258403	200.9
[M+K]+	341.187738	175.7
[M+H-H2O]+	285.221840	169.4
[M+HCOO]-	347.222781	184.8
[M+CH3COO]-	361.238431	184.9
[M+Na-2H]-	323.199246	177.3
[M]+	302.22403142	170.7
[M]-	302.22512858	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe