PubChemLite - Aureol n,n-dimethyl-thiocarbamate (C24H33NO2S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]2C(CCCC23[C@@]1(CC4=C(O3)C=CC(=C4O)CCN=C=S)C)(C)C

InChI

InChI=1S/C24H33NO2S/c1-16-6-9-20-22(2,3)11-5-12-24(20)23(16,4)14-18-19(27-24)8-7-17(21(18)26)10-13-25-15-28/h7-8,16,20,26H,5-6,9-14H2,1-4H3/t16-,20-,23+,24?/m0/s1

InChIKey

KKFUSSVNQWRZJO-SPYATCEFSA-N

Compound name

(10R,11S,14S)-6-(2-isothiocyanatoethyl)-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-7-ol

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]+	400.23048	190.6
[M+Na]+	422.21242	196.2
[M-H]-	398.21592	195.6
[M+NH4]+	417.25702	209.3
[M+K]+	438.18636	191.7
[M+H-H2O]+	382.22046	182.8
[M+HCOO]-	444.22140	196.5
[M+CH3COO]-	458.23705	198.7
[M+Na-2H]-	420.19787	194.2
[M]+	399.22265	190.2
[M]-	399.22375	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.23048

190.6

[M+Na]+

422.21242

196.2

[M-H]-

398.21592

195.6

[M+NH4]+

417.25702

209.3

[M+K]+

438.18636

191.7

[M+H-H2O]+

382.22046

182.8

[M+HCOO]-

444.22140

196.5

[M+CH3COO]-

458.23705

198.7

[M+Na-2H]-

420.19787

194.2

[M]+

399.22265

190.2

[M]-

399.22375

190.2

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

Aureol n,n-dimethyl-thiocarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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