Ent-kaurenal (C20H30O)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C=O

InChI

InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1

InChIKey

JCAVDWHQNFTFBW-XRNRSJMDSA-N

Compound name

(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

Related CIDs

2D Structure

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	172.9
[M+Na]+	309.218898	178.0
[M-H]-	285.222404	176.2
[M+NH4]+	304.263503	199.1
[M+K]+	325.192838	171.5
[M+H-H2O]+	269.226940	166.0
[M+HCOO]-	331.227881	182.3
[M+CH3COO]-	345.243531	182.1
[M+Na-2H]-	307.204346	174.2
[M]+	286.22913142	165.6
[M]-	286.23022858	165.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.236956

172.9

[M+Na]+

309.218898

178.0

[M-H]-

285.222404

176.2

[M+NH4]+

304.263503

199.1

[M+K]+

325.192838

171.5

[M+H-H2O]+

269.226940

166.0

[M+HCOO]-

331.227881

182.3

[M+CH3COO]-

345.243531

182.1

[M+Na-2H]-

307.204346

174.2

[M]+

286.22913142

165.6

[M]-

286.23022858

165.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ent-kaurenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe