CID 5912594

624724-16-9

Structural Information

Molecular Formula
C28H29N3O4S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)C4=CC=CC=C4)OCC(C)C
InChI
InChI=1S/C28H29N3O4S2/c1-18(2)17-35-23-12-11-20(14-19(23)3)26-21(16-31(29-26)22-8-5-4-6-9-22)15-24-27(34)30(28(36)37-24)13-7-10-25(32)33/h4-6,8-9,11-12,14-16,18H,7,10,13,17H2,1-3H3,(H,32,33)/b24-15-
InChIKey
JMAXMEUETZQQHO-IWIPYMOSSA-N
Compound name
4-[(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.16 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.16728 228.1
[M+Na]+ 558.14922 234.9
[M-H]- 534.15272 236.3
[M+NH4]+ 553.19382 233.6
[M+K]+ 574.12316 226.9
[M+H-H2O]+ 518.15726 220.5
[M+HCOO]- 580.15820 233.8
[M+CH3COO]- 594.17385 242.9
[M+Na-2H]- 556.13467 217.0
[M]+ 535.15945 233.6
[M]- 535.16055 233.6
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.