CID 3055782

72973-02-5

Structural Information

Molecular Formula
C26H34NO4PS
SMILES
CCCOP(=O)(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/C26H34NO4PS/c1-4-17-30-32(29,31-18-5-2)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
ALBRDVRRKORQLR-AFQFEXIYSA-N
Compound name
(2S,3R,4S,6R)-4-(2-dipropoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.1946 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.20188 216.2
[M+Na]+ 510.18382 221.7
[M-H]- 486.18732 217.1
[M+NH4]+ 505.22842 222.5
[M+K]+ 526.15776 213.2
[M+H-H2O]+ 470.19186 199.3
[M+HCOO]- 532.19280 224.3
[M+CH3COO]- 546.20845 233.6
[M+Na-2H]- 508.16927 211.4
[M]+ 487.19405 211.6
[M]- 487.19515 211.6
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.