CID 468447

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

Structural Information

Molecular Formula
C37H40N2O6S
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)CCCCC(=O)OCC5=CC(=CC=C5)C(=O)C
InChI
InChI=1S/C37H40N2O6S/c1-24(40)30-12-6-9-27(17-30)20-38-33-23-46-34(36(33)39(37(38)44)21-28-10-7-13-31(18-28)25(2)41)15-4-5-16-35(43)45-22-29-11-8-14-32(19-29)26(3)42/h6-14,17-19,33-34,36H,4-5,15-16,20-23H2,1-3H3/t33-,34-,36-/m0/s1
InChIKey
NSVGQOMHAZXAPH-IUKTVIPNSA-N
Compound name
(3-acetylphenyl)methyl 5-[(3aS,4S,6aR)-1,3-bis[(3-acetylphenyl)methyl]-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

640.2607 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.26798 257.6
[M+Na]+ 663.24992 258.9
[M-H]- 639.25342 267.6
[M+NH4]+ 658.29452 259.8
[M+K]+ 679.22386 253.8
[M+H-H2O]+ 623.25796 248.2
[M+HCOO]- 685.25890 264.2
[M+CH3COO]- 699.27455 267.7
[M+Na-2H]- 661.23537 244.3
[M]+ 640.26015 264.1
[M]- 640.26125 264.1
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.