CID 16075364

(2,5-dioxopyrrolidin-1-yl) 2-[2-(4-dimethylaminophenyl)-4-oxo-3-[[2-(8-quinolyloxy)acetyl]amino]thiazolidin-5-yl]acetate

Structural Information

Molecular Formula
C28H27N5O7S
SMILES
CN(C)C1=CC=C(C=C1)C2N(C(=O)C(S2)CC(=O)ON3C(=O)CCC3=O)NC(=O)COC4=CC=CC5=C4N=CC=C5
InChI
InChI=1S/C28H27N5O7S/c1-31(2)19-10-8-18(9-11-19)28-32(27(38)21(41-28)15-25(37)40-33-23(35)12-13-24(33)36)30-22(34)16-39-20-7-3-5-17-6-4-14-29-26(17)20/h3-11,14,21,28H,12-13,15-16H2,1-2H3,(H,30,34)
InChIKey
BFRXLNYTODYVAT-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-[2-[4-(dimethylamino)phenyl]-4-oxo-3-[(2-quinolin-8-yloxyacetyl)amino]-1,3-thiazolidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.16315 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.17043 231.2
[M+Na]+ 600.15237 234.1
[M-H]- 576.15587 242.4
[M+NH4]+ 595.19697 234.7
[M+K]+ 616.12631 231.7
[M+H-H2O]+ 560.16041 221.7
[M+HCOO]- 622.16135 242.8
[M+CH3COO]- 636.17700 259.4
[M+Na-2H]- 598.13782 225.5
[M]+ 577.16260 236.5
[M]- 577.16370 236.5
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.