CID 3055781

72973-01-4

Structural Information

Molecular Formula
C24H30NO4PS
SMILES
CCOP(=O)(OCC)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/C24H30NO4PS/c1-4-28-30(27,29-5-2)31-17-16-24(26)18-22(20-12-8-6-9-13-20)25-23(19(24)3)21-14-10-7-11-15-21/h6-15,19,22-23,25-26H,4-5,18H2,1-3H3/t19-,22-,23+,24+/m1/s1
InChIKey
PEEFZAKQOLHLMZ-JFTIXFDTSA-N
Compound name
(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.16333 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17061 209.2
[M+Na]+ 482.15255 215.6
[M-H]- 458.15605 210.5
[M+NH4]+ 477.19715 216.5
[M+K]+ 498.12649 207.4
[M+H-H2O]+ 442.16059 192.6
[M+HCOO]- 504.16153 217.9
[M+CH3COO]- 518.17718 228.5
[M+Na-2H]- 480.13800 205.2
[M]+ 459.16278 204.1
[M]- 459.16388 204.1
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.