CID 468445

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

Structural Information

Molecular Formula
C28H34N2O4S
SMILES
CC(=O)C1=CC=CC(=C1)CN2[C@H]3CS[C@H]([C@H]3N(C2=O)CC4=CC(=CC=C4)C(=O)C)CCCCCO
InChI
InChI=1S/C28H34N2O4S/c1-19(32)23-10-6-8-21(14-23)16-29-25-18-35-26(12-4-3-5-13-31)27(25)30(28(29)34)17-22-9-7-11-24(15-22)20(2)33/h6-11,14-15,25-27,31H,3-5,12-13,16-18H2,1-2H3/t25-,26-,27-/m0/s1
InChIKey
SEMIAZTZYZFJPX-QKDODKLFSA-N
Compound name
(3aS,4S,6aR)-1,3-bis[(3-acetylphenyl)methyl]-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

494.22394 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.23122 223.5
[M+Na]+ 517.21316 227.8
[M-H]- 493.21666 229.8
[M+NH4]+ 512.25776 232.3
[M+K]+ 533.18710 221.5
[M+H-H2O]+ 477.22120 215.6
[M+HCOO]- 539.22214 231.9
[M+CH3COO]- 553.23779 239.0
[M+Na-2H]- 515.19861 213.2
[M]+ 494.22339 227.6
[M]- 494.22449 227.6
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.