CID 3058842

75682-23-4

Structural Information

Molecular Formula
C22H26NO3PS2
SMILES
C[C@@H]1[C@H](N[C@H](C[C@]1(C#CSP(=S)(OC)OC)O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H26NO3PS2/c1-17-21(19-12-8-5-9-13-19)23-20(18-10-6-4-7-11-18)16-22(17,24)14-15-29-27(28,25-2)26-3/h4-13,17,20-21,23-24H,16H2,1-3H3/t17-,20-,21+,22+/m1/s1
InChIKey
PXVVHWBLEJFLTM-GFRNBQLOSA-N
Compound name
(2S,3R,4S,6R)-4-(2-dimethoxyphosphinothioylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.10916 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.116436 202.9
[M+Na]+ 470.098378 210.4
[M-H]- 446.101884 204.6
[M+NH4]+ 465.142983 211.3
[M+K]+ 486.072318 201.5
[M+H-H2O]+ 430.106420 187.6
[M+HCOO]- 492.107361 207.9
[M+CH3COO]- 506.123011 224.8
[M+Na-2H]- 468.083826 199.1
[M]+ 447.10861142 197.0
[M]- 447.10970858 197.0
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.