CID 468440

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

Structural Information

Molecular Formula
C24H26Br2N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)N(C(=O)N2CC3=CC(=CC=C3)Br)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C24H26Br2N2O3S/c25-18-7-3-5-16(11-18)13-27-20-15-32-21(9-1-2-10-22(29)30)23(20)28(24(27)31)14-17-6-4-8-19(26)12-17/h3-8,11-12,20-21,23H,1-2,9-10,13-15H2,(H,29,30)/t20-,21-,23-/m0/s1
InChIKey
NDLRMDXVGOEAPH-FUDKSRODSA-N
Compound name
5-[(3aS,4S,6aR)-1,3-bis[(3-bromophenyl)methyl]-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.0031 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.01038 199.8
[M+Na]+ 602.99232 208.4
[M-H]- 578.99582 208.9
[M+NH4]+ 598.03692 211.8
[M+K]+ 618.96626 192.9
[M+H-H2O]+ 563.00036 208.2
[M+HCOO]- 625.00130 206.1
[M+CH3COO]- 639.01695 209.3
[M+Na-2H]- 600.97777 196.3
[M]+ 580.00255 235.7
[M]- 580.00365 235.7
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.