CID 474116

179532-60-6

Structural Information

Molecular Formula
C31H34N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OCC3=CC=CC=C3)N(C(=O)N2CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C31H34N2O3S/c34-29(36-22-26-16-8-3-9-17-26)19-11-10-18-28-30-27(23-37-28)32(20-24-12-4-1-5-13-24)31(35)33(30)21-25-14-6-2-7-15-25/h1-9,12-17,27-28,30H,10-11,18-23H2/t27-,28-,30-/m0/s1
InChIKey
KIFRMIBSNWFWPZ-XEVVZDEMSA-N
Compound name
benzyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-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

514.229 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.23628 228.4
[M+Na]+ 537.21822 232.1
[M-H]- 513.22172 238.3
[M+NH4]+ 532.26282 236.3
[M+K]+ 553.19216 224.9
[M+H-H2O]+ 497.22626 218.1
[M+HCOO]- 559.22720 239.5
[M+CH3COO]- 573.24285 234.4
[M+Na-2H]- 535.20367 220.6
[M]+ 514.22845 231.3
[M]- 514.22955 231.3
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.