CID 5780031

2-[(3z)-3-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]-n-(4-methoxyphenyl)acetamide

Structural Information

Molecular Formula
C27H29N3O4S2
SMILES
CCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)OC)/SC1=S
InChI
InChI=1S/C27H29N3O4S2/c1-3-4-5-6-9-16-29-26(33)24(36-27(29)35)23-20-10-7-8-11-21(20)30(25(23)32)17-22(31)28-18-12-14-19(34-2)15-13-18/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,28,31)/b24-23-
InChIKey
KDAAWTLOIQPXEB-VHXPQNKSSA-N
Compound name
2-[(3Z)-3-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.16 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.16728 226.9
[M+Na]+ 546.14922 233.2
[M-H]- 522.15272 234.3
[M+NH4]+ 541.19382 235.7
[M+K]+ 562.12316 225.2
[M+H-H2O]+ 506.15726 220.0
[M+HCOO]- 568.15820 234.4
[M+CH3COO]- 582.17385 244.8
[M+Na-2H]- 544.13467 218.7
[M]+ 523.15945 232.5
[M]- 523.16055 232.5
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.