CID 468449

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

Structural Information

Molecular Formula
C24H28Br2N2O4S
SMILES
C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCCO)N(C(=O)N2CC3=CC(=CC=C3)Br)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C24H28Br2N2O4S/c25-19-8-4-6-17(12-19)14-27-21-16-33(31,32)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
GSRIPVPMFSTNRZ-VABKMULXSA-N
Compound name
(3aS,4S,6aR)-1,3-bis[(3-bromophenyl)methyl]-4-(5-hydroxypentyl)-5,5-dioxo-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

598.0137 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.02098 196.8
[M+Na]+ 621.00292 206.9
[M-H]- 597.00642 206.2
[M+NH4]+ 616.04752 210.0
[M+K]+ 636.97686 191.3
[M+H-H2O]+ 581.01096 205.8
[M+HCOO]- 643.01190 204.1
[M+CH3COO]- 657.02755 241.1
[M+Na-2H]- 618.98837 195.5
[M]+ 598.01315 234.6
[M]- 598.01425 234.6
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.