CID 9934080

Pnu-248686a

Structural Information

Molecular Formula
C22H19ClO5S2
SMILES
C1=CC=C(C=C1)SC[C@@](CS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)(C(=O)O)O
InChI
InChI=1S/C22H19ClO5S2/c23-18-10-6-16(7-11-18)17-8-12-20(13-9-17)30(27,28)15-22(26,21(24)25)14-29-19-4-2-1-3-5-19/h1-13,26H,14-15H2,(H,24,25)/t22-/m1/s1
InChIKey
FRAQCMVJOZAZGM-JOCHJYFZSA-N
Compound name
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2-hydroxy-3-phenylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

462.03625 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.04353 202.3
[M+Na]+ 485.02547 208.3
[M-H]- 461.02897 208.7
[M+NH4]+ 480.07007 210.2
[M+K]+ 500.99941 200.3
[M+H-H2O]+ 445.03351 195.4
[M+HCOO]- 507.03445 205.4
[M+CH3COO]- 521.05010 220.4
[M+Na-2H]- 483.01092 204.7
[M]+ 462.03570 207.2
[M]- 462.03680 207.2
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

patents stripe