CID 431233

68764-27-2

Structural Information

Molecular Formula
C23H33NO5S
SMILES
CC1=CC(C(N(C1SC23CC4CC(C2)CC(C4)C3)C(=O)C)OC(=O)C)(C)OC(=O)C
InChI
InChI=1S/C23H33NO5S/c1-13-9-22(5,29-16(4)27)21(28-15(3)26)24(14(2)25)20(13)30-23-10-17-6-18(11-23)8-19(7-17)12-23/h9,17-21H,6-8,10-12H2,1-5H3
InChIKey
BECSDSMCMZTCPM-UHFFFAOYSA-N
Compound name
[1-acetyl-3-acetyloxy-6-(1-adamantylsulfanyl)-3,5-dimethyl-2,6-dihydropyridin-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.20795 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.21523 201.2
[M+Na]+ 458.19717 200.5
[M-H]- 434.20067 195.5
[M+NH4]+ 453.24177 218.2
[M+K]+ 474.17111 199.3
[M+H-H2O]+ 418.20521 194.1
[M+HCOO]- 480.20615 194.9
[M+CH3COO]- 494.22180 235.0
[M+Na-2H]- 456.18262 204.6
[M]+ 435.20740 207.3
[M]- 435.20850 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.