CID 3005926

3-thiazolidinecarboxylic acid, 5-[1-[4-[[[4'-[[[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]amino]sulfonyl][1,1'-biphenyl]-4-yl]sulfonyl]amino]phenyl]ethylidene]-4-oxo-2-thioxo-, ethyl ester, (5z)-

Structural Information

Molecular Formula
C33H36N4O9S4
SMILES
CCOC(=O)N1C(=O)/C(=C(\C)/C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)NCCNC(=O)OC(C)(C)C)/SC1=S
InChI
InChI=1S/C33H36N4O9S4/c1-6-45-31(40)37-29(38)28(48-32(37)47)21(2)22-7-13-25(14-8-22)36-50(43,44)27-17-11-24(12-18-27)23-9-15-26(16-10-23)49(41,42)35-20-19-34-30(39)46-33(3,4)5/h7-18,35-36H,6,19-20H2,1-5H3,(H,34,39)/b28-21-
InChIKey
HATIUEOHRQHIOK-HFTWOUSFSA-N
Compound name
ethyl (5Z)-5-[1-[4-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]phenyl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.13654 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.14382 270.7
[M+Na]+ 783.12576 267.9
[M-H]- 759.12926 274.8
[M+NH4]+ 778.17036 265.1
[M+K]+ 799.09970 260.2
[M+H-H2O]+ 743.13380 262.5
[M+HCOO]- 805.13474 265.6
[M+CH3COO]- 819.15039 279.0
[M+Na-2H]- 781.11121 277.5
[M]+ 760.13599 271.6
[M]- 760.13709 271.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.