CID 5862669

N-(2,5-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=C(C=CC(=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)25-21-12-9-10-13-23(21)32(27(25)34)18-24(33)30-22-17-19(2)14-15-20(22)3/h9-10,12-15,17H,4-8,11,16,18H2,1-3H3,(H,30,33)/b26-25-
InChIKey
UUELOHLWEAPFCI-QPLCGJKRSA-N
Compound name
N-(2,5-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]+ 536.203626 232.0
[M+Na]+ 558.185568 238.5
[M-H]- 534.189074 239.4
[M+NH4]+ 553.230173 240.7
[M+K]+ 574.159508 229.5
[M+H-H2O]+ 518.193610 225.1
[M+HCOO]- 580.194551 238.6
[M+CH3COO]- 594.210201 249.5
[M+Na-2H]- 556.171016 221.9
[M]+ 535.19580142 237.3
[M]- 535.19689858 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.