CID 5915030

623940-52-3

Structural Information

Molecular Formula
C27H27N3O4S2
SMILES
CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C27H27N3O4S2/c1-3-4-14-34-22-11-10-19(15-18(22)2)25-20(17-30(28-25)21-8-6-5-7-9-21)16-23-26(33)29(27(35)36-23)13-12-24(31)32/h5-11,15-17H,3-4,12-14H2,1-2H3,(H,31,32)/b23-16-
InChIKey
LWXKBPQGHUDWHO-KQWNVCNZSA-N
Compound name
3-[(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1443 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.15158 225.4
[M+Na]+ 544.13352 236.6
[M+NH4]+ 539.17812 229.7
[M+K]+ 560.10746 229.3
[M-H]- 520.13702 229.3
[M+Na-2H]- 542.11897 229.4
[M]+ 521.14375 228.8
[M]- 521.14485 228.8
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.