CID 3055783

72973-03-6

Structural Information

Molecular Formula
C28H38NO4PS
SMILES
CCCCOP(=O)(OCCCC)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/C28H38NO4PS/c1-4-6-19-32-34(31,33-20-7-5-2)35-21-18-28(30)22-26(24-14-10-8-11-15-24)29-27(23(28)3)25-16-12-9-13-17-25/h8-17,23,26-27,29-30H,4-7,19-20,22H2,1-3H3/t23-,26-,27+,28+/m1/s1
InChIKey
GFFFUFCWNQGLEC-BVCVKUKASA-N
Compound name
(2S,3R,4S,6R)-4-(2-dibutoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2259 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.23318 223.1
[M+Na]+ 538.21512 227.8
[M-H]- 514.21862 223.6
[M+NH4]+ 533.25972 228.3
[M+K]+ 554.18906 219.0
[M+H-H2O]+ 498.22316 205.9
[M+HCOO]- 560.22410 230.6
[M+CH3COO]- 574.23975 238.8
[M+Na-2H]- 536.20057 217.6
[M]+ 515.22535 219.1
[M]- 515.22645 219.1
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.