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]+ 448.11644 202.9
[M+Na]+ 470.09838 210.4
[M-H]- 446.10188 204.6
[M+NH4]+ 465.14298 211.3
[M+K]+ 486.07232 201.5
[M+H-H2O]+ 430.10642 187.6
[M+HCOO]- 492.10736 207.9
[M+CH3COO]- 506.12301 224.8
[M+Na-2H]- 468.08383 199.1
[M]+ 447.10861 197.0
[M]- 447.10971 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.