CID 91981249

Ns00049887

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
COCCCC1(C2C(CS1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)O
InChI
InChI=1S/C23H28N2O3S/c1-28-14-8-13-23(27)21-20(17-29-23)24(15-18-9-4-2-5-10-18)22(26)25(21)16-19-11-6-3-7-12-19/h2-7,9-12,20-21,27H,8,13-17H2,1H3
InChIKey
AJYWROKDQMJIES-UHFFFAOYSA-N
Compound name
1,3-dibenzyl-4-hydroxy-4-(3-methoxypropyl)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.18207 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.189346 199.4
[M+Na]+ 435.171288 206.2
[M-H]- 411.174794 206.1
[M+NH4]+ 430.215893 213.8
[M+K]+ 451.145228 200.3
[M+H-H2O]+ 395.179330 191.6
[M+HCOO]- 457.180271 211.4
[M+CH3COO]- 471.195921 208.1
[M+Na-2H]- 433.156736 195.8
[M]+ 412.18152142 202.7
[M]- 412.18261858 202.7
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.