CID 468443

(3as,4s,6ar)-1,3-bis[(3-bromophenyl)methyl]-4-(5-hydroxypentyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

Structural Information

Molecular Formula
C24H28Br2N2O2S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCCO)N(C(=O)N2CC3=CC(=CC=C3)Br)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C24H28Br2N2O2S/c25-19-8-4-6-17(12-19)14-27-21-16-31-22(10-2-1-3-11-29)23(21)28(24(27)30)15-18-7-5-9-20(26)13-18/h4-9,12-13,21-23,29H,1-3,10-11,14-16H2/t21-,22-,23-/m0/s1
InChIKey
IBYZRDDCLKLHMW-VABKMULXSA-N
Compound name
(3aS,4S,6aR)-1,3-bis[(3-bromophenyl)methyl]-4-(5-hydroxypentyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.0238 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.03108 198.1
[M+Na]+ 589.01302 207.4
[M-H]- 565.01652 207.3
[M+NH4]+ 584.05762 211.0
[M+K]+ 604.98696 191.3
[M+H-H2O]+ 549.02106 206.5
[M+HCOO]- 611.02200 205.1
[M+CH3COO]- 625.03765 208.0
[M+Na-2H]- 586.99847 195.2
[M]+ 566.02325 234.0
[M]- 566.02435 234.0
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.