CID 6230931

1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(pentyloxy)phenyl]-3-hydroxy-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

Molecular Formula
C36H36ClN3O6S2
SMILES
CCCCCOC1=C(C=C(C=C1)C2/C(=C(/C3=CC4=C(C=C3)OC(C4)C)\O)/C(=O)C(=O)N2C5=NN=C(S5)SCC6=CC=C(C=C6)Cl)OCC
InChI
InChI=1S/C36H36ClN3O6S2/c1-4-6-7-16-45-28-15-10-23(19-29(28)44-5-2)31-30(32(41)24-11-14-27-25(18-24)17-21(3)46-27)33(42)34(43)40(31)35-38-39-36(48-35)47-20-22-8-12-26(37)13-9-22/h8-15,18-19,21,31,41H,4-7,16-17,20H2,1-3H3/b32-30+
InChIKey
MBJLCGGBLNTLAV-NHQGMKOOSA-N
Compound name
(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.1734 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.18068 265.2
[M+Na]+ 728.16262 272.1
[M-H]- 704.16612 278.7
[M+NH4]+ 723.20722 266.6
[M+K]+ 744.13656 266.5
[M+H-H2O]+ 688.17066 259.8
[M+HCOO]- 750.17160 265.5
[M+CH3COO]- 764.18725 269.7
[M+Na-2H]- 726.14807 252.3
[M]+ 705.17285 277.2
[M]- 705.17395 277.2
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.