CID 6918336

Tanomastat

Structural Information

Molecular Formula
C23H19ClO3S
SMILES
C1=CC=C(C=C1)SC[C@@H](CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
InChIKey
JXAGDPXECXQWBC-LJQANCHMSA-N
Compound name
(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

50
References

3364
Patents

410.07434 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.081616 193.9
[M+Na]+ 433.063558 199.4
[M-H]- 409.067064 201.7
[M+NH4]+ 428.108163 204.3
[M+K]+ 449.037498 192.1
[M+H-H2O]+ 393.071600 185.9
[M+HCOO]- 455.072541 203.6
[M+CH3COO]- 469.088191 218.8
[M+Na-2H]- 431.049006 192.0
[M]+ 410.07379142 198.1
[M]- 410.07488858 198.1
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

patents stripe