CID 468441

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

Structural Information

Molecular Formula
C25H28Br2N2O3S
SMILES
COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2CC3=CC(=CC=C3)Br)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C25H28Br2N2O3S/c1-32-23(30)11-3-2-10-22-24-21(16-33-22)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
MZACSVPOKSOSQP-FIXSFTCYSA-N
Compound name
methyl 5-[(3aS,4S,6aR)-1,3-bis[(3-bromophenyl)methyl]-2-oxo-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

594.01874 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.02602 203.5
[M+Na]+ 617.00796 212.3
[M-H]- 593.01146 213.6
[M+NH4]+ 612.05256 215.8
[M+K]+ 632.98190 197.3
[M+H-H2O]+ 577.01600 211.7
[M+HCOO]- 639.01694 210.7
[M+CH3COO]- 653.03259 243.2
[M+Na-2H]- 614.99341 199.9
[M]+ 594.01819 240.9
[M]- 594.01929 240.9
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.