PubChemLite - Steviol (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O

InChI

InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1

InChIKey

QFVOYBUQQBFCRH-VQSWZGCSSA-N

Compound name

(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[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	180.1
[M+Na]+	341.20870	185.3
[M-H]-	317.21220	181.0
[M+NH4]+	336.25330	205.5
[M+K]+	357.18264	179.2
[M+H-H2O]+	301.21674	175.0
[M+HCOO]-	363.21768	185.7
[M+CH3COO]-	377.23333	188.1
[M+Na-2H]-	339.19415	181.6
[M]+	318.21893	172.7
[M]-	318.22003	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

180.1

[M+Na]+

341.20870

185.3

[M-H]-

317.21220

181.0

[M+NH4]+

336.25330

205.5

[M+K]+

357.18264

179.2

[M+H-H2O]+

301.21674

175.0

[M+HCOO]-

363.21768

185.7

[M+CH3COO]-

377.23333

188.1

[M+Na-2H]-

339.19415

181.6

[M]+

318.21893

172.7

[M]-

318.22003

172.7

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

Steviol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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