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 224.4
[M+Na]+ 546.11276 230.0
[M-H]- 522.11626 230.7
[M+NH4]+ 541.15736 232.1
[M+K]+ 562.08670 222.4
[M+H-H2O]+ 506.12080 218.3
[M+HCOO]- 568.12174 230.1
[M+CH3COO]- 582.13739 242.5
[M+Na-2H]- 544.09821 216.3
[M]+ 523.12299 228.3
[M]- 523.12409 228.3
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.