CID 468444

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

Structural Information

Molecular Formula
C24H30N2O2S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCCO)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C24H30N2O2S/c27-15-9-3-8-14-22-23-21(18-29-22)25(16-19-10-4-1-5-11-19)24(28)26(23)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-23,27H,3,8-9,14-18H2/t21-,22-,23-/m0/s1
InChIKey
BYQGXFAPJUCLFA-VABKMULXSA-N
Compound name
(3aS,4S,6aR)-1,3-dibenzyl-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

410.2028 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21008 201.2
[M+Na]+ 433.19202 206.9
[M-H]- 409.19552 207.4
[M+NH4]+ 428.23662 213.8
[M+K]+ 449.16596 199.9
[M+H-H2O]+ 393.20006 192.9
[M+HCOO]- 455.20100 212.7
[M+CH3COO]- 469.21665 209.2
[M+Na-2H]- 431.17747 195.3
[M]+ 410.20225 203.0
[M]- 410.20335 203.0
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.