CID 3058844

75682-25-6

Structural Information

Molecular Formula
C26H34NO3PS2
SMILES
CCCOP(=S)(OCCC)SC#C[C@@]1(C[C@@H](N[C@@H]([C@H]1C)C2=CC=CC=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C26H34NO3PS2/c1-4-17-29-31(32,30-18-5-2)33-19-16-26(28)20-24(22-12-8-6-9-13-22)27-25(21(26)3)23-14-10-7-11-15-23/h6-15,21,24-25,27-28H,4-5,17-18,20H2,1-3H3/t21-,24-,25+,26+/m1/s1
InChIKey
XLNKFOVGVMNMOO-AFQFEXIYSA-N
Compound name
(2S,3R,4S,6R)-4-(2-dipropoxyphosphinothioylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.17178 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.17906 216.1
[M+Na]+ 526.16100 221.9
[M-H]- 502.16450 217.0
[M+NH4]+ 521.20560 222.4
[M+K]+ 542.13494 212.4
[M+H-H2O]+ 486.16904 200.2
[M+HCOO]- 548.16998 220.0
[M+CH3COO]- 562.18563 235.0
[M+Na-2H]- 524.14645 211.0
[M]+ 503.17123 211.2
[M]- 503.17233 211.2
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.