CID 468442

(3-bromophenyl)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
C31H31Br3N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OCC3=CC(=CC=C3)Br)N(C(=O)N2CC4=CC(=CC=C4)Br)CC5=CC(=CC=C5)Br
InChI
InChI=1S/C31H31Br3N2O3S/c32-24-9-3-6-21(14-24)17-35-27-20-40-28(30(27)36(31(35)38)18-22-7-4-10-25(33)15-22)12-1-2-13-29(37)39-19-23-8-5-11-26(34)16-23/h3-11,14-16,27-28,30H,1-2,12-13,17-20H2/t27-,28-,30-/m0/s1
InChIKey
SAVACZFYSMTPOB-XEVVZDEMSA-N
Compound name
(3-bromophenyl)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

747.9606 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.96788 203.4
[M+Na]+ 770.94982 208.2
[M-H]- 746.95332 212.6
[M+NH4]+ 765.99442 211.0
[M+K]+ 786.92376 195.6
[M+H-H2O]+ 730.95786 218.8
[M+HCOO]- 792.95880 206.9
[M+CH3COO]- 806.97445 210.1
[M+Na-2H]- 768.93527 199.9
[M]+ 747.96005 245.9
[M]- 747.96115 245.9
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.