CID 620819

Sandaracopimarinal

Structural Information

Molecular Formula

C₂₀H₃₀O

SMILES

CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C=O)C)C=C

InChI

InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13-14,16-17H,1,6-12H2,2-4H3

InChIKey

JKBKXKTXDKYEOR-UHFFFAOYSA-N

Compound name

7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 286.22968 Da
Monoisotopic Mass: 5.5
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]+	287.236956	170.2
[M+Na]+	309.218898	176.0
[M-H]-	285.222404	174.1
[M+NH4]+	304.263503	193.9
[M+K]+	325.192838	170.9
[M+H-H2O]+	269.226940	163.6
[M+HCOO]-	331.227881	182.3
[M+CH3COO]-	345.243531	204.6
[M+Na-2H]-	307.204346	173.6
[M]+	286.22913142	164.8
[M]-	286.23022858	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe