CID 5867087

955893-04-6

Structural Information

Molecular Formula
C27H27N3O4S2
SMILES
CCCCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C27H27N3O4S2/c1-2-3-4-8-15-34-22-13-11-19(12-14-22)25-20(17-30(28-25)21-9-6-5-7-10-21)16-23-26(33)29(18-24(31)32)27(35)36-23/h5-7,9-14,16-17H,2-4,8,15,18H2,1H3,(H,31,32)/b23-16-
InChIKey
FVAQLVZKJWRMEU-KQWNVCNZSA-N
Compound name
2-[(5Z)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1443 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.15158 224.2
[M+Na]+ 544.13352 235.0
[M+NH4]+ 539.17812 228.5
[M+K]+ 560.10746 227.6
[M-H]- 520.13702 228.0
[M+Na-2H]- 542.11897 228.5
[M]+ 521.14375 227.4
[M]- 521.14485 227.4
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.