CID 5942147

N-(2-methylphenyl)-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
C28H31N3O3S2
SMILES
CCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4C)/SC1=S
InChI
InChI=1S/C28H31N3O3S2/c1-3-4-5-6-7-12-17-30-27(34)25(36-28(30)35)24-20-14-9-11-16-22(20)31(26(24)33)18-23(32)29-21-15-10-8-13-19(21)2/h8-11,13-16H,3-7,12,17-18H2,1-2H3,(H,29,32)/b25-24-
InChIKey
HXFYPKOIKCKJTD-IZHYLOQSSA-N
Compound name
N-(2-methylphenyl)-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

521.18066 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.18794 228.0
[M+Na]+ 544.16988 234.3
[M-H]- 520.17338 235.3
[M+NH4]+ 539.21448 237.0
[M+K]+ 560.14382 225.5
[M+H-H2O]+ 504.17792 221.0
[M+HCOO]- 566.17886 235.1
[M+CH3COO]- 580.19451 245.5
[M+Na-2H]- 542.15533 218.9
[M]+ 521.18011 232.6
[M]- 521.18121 232.6
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.