CID 476388

[s-(r*,r*)]-benzamide, 2,2'-dithiobis[n-(2-hydroxy-1-phenyl-ethyl)

Structural Information

Molecular Formula
C30H28N2O4S2
SMILES
C1=CC=C(C=C1)[C@@H](CO)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@H](CO)C4=CC=CC=C4
InChI
InChI=1S/C30H28N2O4S2/c33-19-25(21-11-3-1-4-12-21)31-29(35)23-15-7-9-17-27(23)37-38-28-18-10-8-16-24(28)30(36)32-26(20-34)22-13-5-2-6-14-22/h1-18,25-26,33-34H,19-20H2,(H,31,35)(H,32,36)/t25-,26-/m1/s1
InChIKey
JWFLEJRJSPIOJX-CLJLJLNGSA-N
Compound name
N-[(1S)-2-hydroxy-1-phenylethyl]-2-[[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.14905 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.15633 222.6
[M+Na]+ 567.13827 222.3
[M-H]- 543.14177 229.5
[M+NH4]+ 562.18287 224.4
[M+K]+ 583.11221 214.5
[M+H-H2O]+ 527.14631 212.2
[M+HCOO]- 589.14725 229.9
[M+CH3COO]- 603.16290 245.0
[M+Na-2H]- 565.12372 221.8
[M]+ 544.14850 222.2
[M]- 544.14960 222.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.