CID 5941092

623935-73-9

Structural Information

Molecular Formula
C27H27N3O5S2
SMILES
COC1=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)OC
InChI
InChI=1S/C27H27N3O5S2/c1-34-21-13-12-18(15-22(21)35-2)25-19(17-30(28-25)20-9-5-3-6-10-20)16-23-26(33)29(27(36)37-23)14-8-4-7-11-24(31)32/h3,5-6,9-10,12-13,15-17H,4,7-8,11,14H2,1-2H3,(H,31,32)/b23-16-
InChIKey
DQORVVSOMHNHPA-KQWNVCNZSA-N
Compound name
6-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-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

537.1392 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.14648 227.4
[M+Na]+ 560.12842 234.7
[M-H]- 536.13192 235.7
[M+NH4]+ 555.17302 232.8
[M+K]+ 576.10236 226.9
[M+H-H2O]+ 520.13646 219.6
[M+HCOO]- 582.13740 234.7
[M+CH3COO]- 596.15305 241.4
[M+Na-2H]- 558.11387 217.9
[M]+ 537.13865 234.3
[M]- 537.13975 234.3
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.