PubChemLite - Syn-stemoden-19-oate (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CCC[C@]2([C@H]1CC[C@@H]3[C@]24CCC(=C)[C@@H](C3)C4)C)C(=O)O

InChI

InChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18-,19-,20+/m0/s1

InChIKey

REZQHIIQALKSCD-WKSOIMLMSA-N

Compound name

(1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid

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]+	303.23186	177.6
[M+Na]+	325.21380	185.1
[M+NH4]+	320.25840	191.2
[M+K]+	341.18774	174.3
[M-H]-	301.21730	178.9
[M+Na-2H]-	323.19925	179.7
[M]+	302.22403	179.3
[M]-	302.22513	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

177.6

[M+Na]+

325.21380

185.1

[M+NH4]+

320.25840

191.2

[M+K]+

341.18774

174.3

[M-H]-

301.21730

178.9

[M+Na-2H]-

323.19925

179.7

[M]+

302.22403

179.3

[M]-

302.22513

179.3

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

Syn-stemoden-19-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe