PubChemLite - Schembl16622804 (C20H30O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\C[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=C

InChI

InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17?,19+,20-/m0/s1

InChIKey

YGBZFOQXPOGACY-RZZRVUPTSA-N

Compound name

(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-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	173.6
[M+Na]+	325.21380	177.6
[M-H]-	301.21730	175.0
[M+NH4]+	320.25840	193.1
[M+K]+	341.18774	172.7
[M+H-H2O]+	285.22184	169.2
[M+HCOO]-	347.22278	184.6
[M+CH3COO]-	361.23843	205.8
[M+Na-2H]-	323.19925	172.0
[M]+	302.22403	167.8
[M]-	302.22513	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

173.6

[M+Na]+

325.21380

177.6

[M-H]-

301.21730

175.0

[M+NH4]+

320.25840

193.1

[M+K]+

341.18774

172.7

[M+H-H2O]+

285.22184

169.2

[M+HCOO]-

347.22278

184.6

[M+CH3COO]-

361.23843

205.8

[M+Na-2H]-

323.19925

172.0

[M]+

302.22403

167.8

[M]-

302.22513

167.8

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

Schembl16622804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe