CID 468450

Methyl 5-[(3as,4s,6ar)-1,3-bis[(3-bromophenyl)methyl]-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate

Structural Information

Molecular Formula
C25H28Br2N2O5S
SMILES
COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N(C(=O)N2CC3=CC(=CC=C3)Br)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C25H28Br2N2O5S/c1-34-23(30)11-3-2-10-22-24-21(16-35(22,32)33)28(14-17-6-4-8-19(26)12-17)25(31)29(24)15-18-7-5-9-20(27)13-18/h4-9,12-13,21-22,24H,2-3,10-11,14-16H2,1H3/t21-,22-,24-/m0/s1
InChIKey
FAJDYRCRPWTHCR-FIXSFTCYSA-N
Compound name
methyl 5-[(3aS,4S,6aR)-1,3-bis[(3-bromophenyl)methyl]-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.00854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.01582 201.1
[M+Na]+ 648.99776 210.8
[M-H]- 625.00126 211.5
[M+NH4]+ 644.04236 213.7
[M+K]+ 664.97170 196.4
[M+H-H2O]+ 609.00580 210.0
[M+HCOO]- 671.00674 208.8
[M+CH3COO]- 685.02239 246.2
[M+Na-2H]- 646.98321 199.3
[M]+ 626.00799 240.4
[M]- 626.00909 240.4
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.