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 224.9
[M+Na]+ 544.13352 232.7
[M-H]- 520.13702 233.2
[M+NH4]+ 539.17812 231.1
[M+K]+ 560.10746 224.1
[M+H-H2O]+ 504.14156 217.2
[M+HCOO]- 566.14250 232.0
[M+CH3COO]- 580.15815 239.3
[M+Na-2H]- 542.11897 214.8
[M]+ 521.14375 230.5
[M]- 521.14485 230.5
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.