CID 5927781

N-(3,4-dimethylphenyl)-2-[(3z)-3-(3-octyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide

Structural Information

Molecular Formula
C29H33N3O3S2
SMILES
CCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC(=C(C=C4)C)C)/SC1=S
InChI
InChI=1S/C29H33N3O3S2/c1-4-5-6-7-8-11-16-31-28(35)26(37-29(31)36)25-22-12-9-10-13-23(22)32(27(25)34)18-24(33)30-21-15-14-19(2)20(3)17-21/h9-10,12-15,17H,4-8,11,16,18H2,1-3H3,(H,30,33)/b26-25-
InChIKey
QYHPXLZUDUANFY-QPLCGJKRSA-N
Compound name
N-(3,4-dimethylphenyl)-2-[(3Z)-3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.19635 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.20363 232.0
[M+Na]+ 558.18557 238.5
[M-H]- 534.18907 239.4
[M+NH4]+ 553.23017 240.7
[M+K]+ 574.15951 229.5
[M+H-H2O]+ 518.19361 225.1
[M+HCOO]- 580.19455 238.6
[M+CH3COO]- 594.21020 249.5
[M+Na-2H]- 556.17102 221.9
[M]+ 535.19580 237.3
[M]- 535.19690 237.3
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.