CID 4019

Mazaticol

Structural Information

Molecular Formula
C21H27NO3S2
SMILES
CC1(CCC2CC(CC1N2C)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
InChIKey
AMHPTVWBZSYFSS-UHFFFAOYSA-N
Compound name
(6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

732
Patents

405.14325 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15053 190.9
[M+Na]+ 428.13247 199.5
[M+NH4]+ 423.17707 200.4
[M+K]+ 444.10641 191.9
[M-H]- 404.13597 193.6
[M+Na-2H]- 426.11792 195.7
[M]+ 405.14270 193.9
[M]- 405.14380 193.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.