CID 5927840

Salor-int l440728-1ea

Structural Information

Molecular Formula
C28H28FN3O4S2
SMILES
CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C28H28FN3O4S2/c1-2-15-36-23-13-12-19(16-22(23)29)26-20(18-32(30-26)21-9-5-3-6-10-21)17-24-27(35)31(28(37)38-24)14-8-4-7-11-25(33)34/h3,5-6,9-10,12-13,16-18H,2,4,7-8,11,14-15H2,1H3,(H,33,34)/b24-17-
InChIKey
XWAOQGOIOXKNIP-ULJHMMPZSA-N
Compound name
6-[(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.1505 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.15778 234.0
[M+Na]+ 576.13972 243.7
[M+NH4]+ 571.18432 237.2
[M+K]+ 592.11366 236.3
[M-H]- 552.14322 236.1
[M+Na-2H]- 574.12517 236.8
[M]+ 553.14995 236.5
[M]- 553.15105 236.5
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.