CID 431214

56363-54-3

Structural Information

Molecular Formula
C29H41NO3S2
SMILES
CC(=O)N1C(C=CC(C1SC23CC4CC(C2)CC(C4)C3)OC(=O)C)SC56CC7CC(C5)CC(C7)C6
InChI
InChI=1S/C29H41NO3S2/c1-17(31)30-26(34-28-11-19-5-20(12-28)7-21(6-19)13-28)4-3-25(33-18(2)32)27(30)35-29-14-22-8-23(15-29)10-24(9-22)16-29/h3-4,19-27H,5-16H2,1-2H3
InChIKey
NSNPJQPPFSWCEU-UHFFFAOYSA-N
Compound name
[1-acetyl-2,6-bis(1-adamantylsulfanyl)-3,6-dihydro-2H-pyridin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2528 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.26008 191.8
[M+Na]+ 538.24202 180.0
[M-H]- 514.24552 177.4
[M+NH4]+ 533.28662 205.2
[M+K]+ 554.21596 178.3
[M+H-H2O]+ 498.25006 178.5
[M+HCOO]- 560.25100 167.4
[M+CH3COO]- 574.26665 187.7
[M+Na-2H]- 536.22747 199.3
[M]+ 515.25225 192.2
[M]- 515.25335 192.2
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.