72973-01-4 (C24H30NO4PS)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	460.170606	209.2
[M+Na]+	482.152548	215.6
[M-H]-	458.156054	210.5
[M+NH4]+	477.197153	216.5
[M+K]+	498.126488	207.4
[M+H-H2O]+	442.160590	192.6
[M+HCOO]-	504.161531	217.9
[M+CH3COO]-	518.177181	228.5
[M+Na-2H]-	480.137996	205.2
[M]+	459.16278142	204.1
[M]-	459.16387858	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.170606

209.2

[M+Na]+

482.152548

215.6

[M-H]-

458.156054

210.5

[M+NH4]+

477.197153

216.5

[M+K]+

498.126488

207.4

[M+H-H2O]+

442.160590

192.6

[M+HCOO]-

504.161531

217.9

[M+CH3COO]-

518.177181

228.5

[M+Na-2H]-

480.137996

205.2

[M]+

459.16278142

204.1

[M]-

459.16387858

204.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

72973-01-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe