CID 3055780

72973-00-3

Structural Information

Molecular Formula
C22H26NO4PS
SMILES
C[C@@H]1[C@H](N[C@H](C[C@]1(C#CSP(=O)(OC)OC)O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H26NO4PS/c1-17-21(19-12-8-5-9-13-19)23-20(18-10-6-4-7-11-18)16-22(17,24)14-15-29-28(25,26-2)27-3/h4-13,17,20-21,23-24H,16H2,1-3H3/t17-,20-,21+,22+/m1/s1
InChIKey
LUODZAIJYPMANO-GFRNBQLOSA-N
Compound name
(2S,3R,4S,6R)-4-(2-dimethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.13202 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.139296 202.1
[M+Na]+ 454.121238 209.3
[M-H]- 430.124744 203.8
[M+NH4]+ 449.165843 210.5
[M+K]+ 470.095178 201.5
[M+H-H2O]+ 414.129280 185.9
[M+HCOO]- 476.130221 211.4
[M+CH3COO]- 490.145871 223.3
[M+Na-2H]- 452.106686 198.8
[M]+ 431.13147142 196.4
[M]- 431.13256858 196.4
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.