CID 5917579

624724-27-2

Structural Information

Molecular Formula
C33H33N3O4S2
SMILES
CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
InChI
InChI=1S/C33H33N3O4S2/c1-22(2)21-40-27-13-11-24(12-14-27)31-25(20-36(34-31)26-8-6-5-7-9-26)19-30-32(37)35(33(41)42-30)17-16-23-10-15-28(38-3)29(18-23)39-4/h5-15,18-20,22H,16-17,21H2,1-4H3/b30-19-
InChIKey
PCHZBRNSLJBARL-FSGOGVSDSA-N
Compound name
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.1912 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.19848 245.2
[M+Na]+ 622.18042 252.4
[M-H]- 598.18392 257.5
[M+NH4]+ 617.22502 248.6
[M+K]+ 638.15436 244.2
[M+H-H2O]+ 582.18846 235.8
[M+HCOO]- 644.18940 252.9
[M+CH3COO]- 658.20505 251.0
[M+Na-2H]- 620.16587 234.3
[M]+ 599.19065 252.6
[M]- 599.19175 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.