CID 5903321

6-((5z)-4-oxo-5-{2-oxo-1-[2-oxo-2-(4-toluidino)ethyl]-1,2-dihydro-3h-indol-3-ylidene}-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid

Structural Information

Molecular Formula
C26H25N3O5S2
SMILES
CC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CCCCCC(=O)O)/C2=O
InChI
InChI=1S/C26H25N3O5S2/c1-16-10-12-17(13-11-16)27-20(30)15-29-19-8-5-4-7-18(19)22(24(29)33)23-25(34)28(26(35)36-23)14-6-2-3-9-21(31)32/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,27,30)(H,31,32)/b23-22-
InChIKey
PNMDZCKFRHUQQS-FCQUAONHSA-N
Compound name
6-[(5Z)-5-[1-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.12354 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.13082 223.4
[M+Na]+ 546.11276 230.8
[M+NH4]+ 541.15736 226.9
[M+K]+ 562.08670 225.4
[M-H]- 522.11626 225.1
[M+Na-2H]- 544.09821 224.2
[M]+ 523.12299 225.3
[M]- 523.12409 225.3
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.