PubChemLite - Mazaticol (C21H27NO3S2)

Structural Information

Molecular Formula

SMILES

CC1(CC[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C

InChI

InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16-/m1/s1

InChIKey

AMHPTVWBZSYFSS-BZUAXINKSA-N

Compound name

[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

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]+	406.15053	196.5
[M+Na]+	428.13247	203.0
[M-H]-	404.13597	202.4
[M+NH4]+	423.17707	213.5
[M+K]+	444.10641	198.5
[M+H-H2O]+	388.14051	192.4
[M+HCOO]-	450.14145	201.4
[M+CH3COO]-	464.15710	205.1
[M+Na-2H]-	426.11792	195.0
[M]+	405.14270	199.7
[M]-	405.14380	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.15053

196.5

[M+Na]+

428.13247

203.0

[M-H]-

404.13597

202.4

[M+NH4]+

423.17707

213.5

[M+K]+

444.10641

198.5

[M+H-H2O]+

388.14051

192.4

[M+HCOO]-

450.14145

201.4

[M+CH3COO]-

464.15710

205.1

[M+Na-2H]-

426.11792

195.0

[M]+

405.14270

199.7

[M]-

405.14380

199.7

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

Mazaticol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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