CID 6244621

624724-03-4

Structural Information

Molecular Formula
C32H37N3O5S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)C4=CC=CC=C4)OC
InChI
InChI=1S/C32H37N3O5S2/c1-39-26-18-17-23(20-27(26)40-2)30-24(22-35(33-30)25-14-10-9-11-15-25)21-28-31(38)34(32(41)42-28)19-13-8-6-4-3-5-7-12-16-29(36)37/h9-11,14-15,17-18,20-22H,3-8,12-13,16,19H2,1-2H3,(H,36,37)/b28-21-
InChIKey
MOVLOORLKTYTOG-HFTWOUSFSA-N
Compound name
11-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.21747 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.22475 245.7
[M+Na]+ 630.20669 250.5
[M-H]- 606.21019 252.9
[M+NH4]+ 625.25129 248.1
[M+K]+ 646.18063 241.9
[M+H-H2O]+ 590.21473 237.0
[M+HCOO]- 652.21567 251.3
[M+CH3COO]- 666.23132 254.9
[M+Na-2H]- 628.19214 234.3
[M]+ 607.21692 253.9
[M]- 607.21802 253.9
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.