CID 5927840

623939-87-7

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 230.5
[M+Na]+ 576.13972 237.8
[M-H]- 552.14322 237.2
[M+NH4]+ 571.18432 235.3
[M+K]+ 592.11366 228.6
[M+H-H2O]+ 536.14776 221.6
[M+HCOO]- 598.14870 236.2
[M+CH3COO]- 612.16435 244.4
[M+Na-2H]- 574.12517 219.6
[M]+ 553.14995 235.5
[M]- 553.15105 235.5
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.