CID 5917582

624724-30-7

Structural Information

Molecular Formula
C34H41N3O4S2
SMILES
CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C34H41N3O4S2/c1-25(2)24-41-29-19-17-26(18-20-29)32-27(23-37(35-32)28-14-10-9-11-15-28)22-30-33(40)36(34(42)43-30)21-13-8-6-4-3-5-7-12-16-31(38)39/h9-11,14-15,17-20,22-23,25H,3-8,12-13,16,21,24H2,1-2H3,(H,38,39)/b30-22-
InChIKey
LKQPLVWEBFFBJR-SWKFRHMKSA-N
Compound name
11-[(5Z)-5-[[3-[4-(2-methylpropoxy)phenyl]-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

619.25385 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.26113 249.9
[M+Na]+ 642.24307 258.8
[M+NH4]+ 637.28767 252.9
[M+K]+ 658.21701 250.9
[M-H]- 618.24657 253.2
[M+Na-2H]- 640.22852 252.7
[M]+ 619.25330 252.6
[M]- 619.25440 252.6
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.