PubChemLite - Isosteviol (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C

InChI

InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1

InChIKey

KFVUFODCZDRVSS-XGBBNYNSSA-N

Compound name

(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-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]+	319.22676	179.0
[M+Na]+	341.20870	184.5
[M-H]-	317.21220	181.2
[M+NH4]+	336.25330	205.0
[M+K]+	357.18264	179.2
[M+H-H2O]+	301.21674	173.4
[M+HCOO]-	363.21768	186.1
[M+CH3COO]-	377.23333	187.7
[M+Na-2H]-	339.19415	180.9
[M]+	318.21893	173.2
[M]-	318.22003	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

179.0

[M+Na]+

341.20870

184.5

[M-H]-

317.21220

181.2

[M+NH4]+

336.25330

205.0

[M+K]+

357.18264

179.2

[M+H-H2O]+

301.21674

173.4

[M+HCOO]-

363.21768

186.1

[M+CH3COO]-

377.23333

187.7

[M+Na-2H]-

339.19415

180.9

[M]+

318.21893

173.2

[M]-

318.22003

173.2

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

Isosteviol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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