CID 3003088

Ethyl 2-(5-{[3-(n-{1-[n-[(4-chlorophenyl)methyl]-n-(4-[4-(methoxycarbonyl)phenyl]-3-{[4-(methoxycarbonyl)phenyl]methyl}butyl)carbamoyl]-3-methylbutyl}carbamoyloxy)phenyl]ethylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetate

Structural Information

Molecular Formula
C50H54ClN3O10S2
SMILES
CCOC(=O)CN1C(=O)/C(=C(\C)/C2=CC(=CC=C2)OC(=O)NC(CC(C)C)C(=O)N(CCC(CC3=CC=C(C=C3)C(=O)OC)CC4=CC=C(C=C4)C(=O)OC)CC5=CC=C(C=C5)Cl)/SC1=S
InChI
InChI=1S/C50H54ClN3O10S2/c1-7-63-43(55)30-54-46(57)44(66-50(54)65)32(4)39-9-8-10-41(28-39)64-49(60)52-42(25-31(2)3)45(56)53(29-35-15-21-40(51)22-16-35)24-23-36(26-33-11-17-37(18-12-33)47(58)61-5)27-34-13-19-38(20-14-34)48(59)62-6/h8-22,28,31,36,42H,7,23-27,29-30H2,1-6H3,(H,52,60)/b44-32-
InChIKey
YFDCJZHWXJYKED-AZGQYSNXSA-N
Compound name
methyl 4-[4-[(4-chlorophenyl)methyl-[2-[[3-[(1Z)-1-[3-(2-ethoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethyl]phenoxy]carbonylamino]-4-methylpentanoyl]amino]-2-[(4-methoxycarbonylphenyl)methyl]butyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.29395 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.30123 304.5
[M+Na]+ 978.28317 296.1
[M-H]- 954.28667 315.4
[M+NH4]+ 973.32777 292.5
[M+K]+ 994.25711 296.5
[M+H-H2O]+ 938.29121 295.3
[M+HCOO]- 1000.2922 300.4
[M+CH3COO]- 1014.3078 320.4
[M+Na-2H]- 976.26862 297.9
[M]+ 955.29340 317.2
[M]- 955.29450 317.2
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.