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 253.1
[M-H]- 618.24657 256.5
[M+NH4]+ 637.28767 251.6
[M+K]+ 658.21701 244.1
[M+H-H2O]+ 602.25111 240.9
[M+HCOO]- 664.25205 253.7
[M+CH3COO]- 678.26770 257.8
[M+Na-2H]- 640.22852 237.2
[M]+ 619.25330 256.6
[M]- 619.25440 256.6
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.