CID 83848

33755-53-2

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
InChI
InChI=1S/C16H19N3O5S/c20-14(24-11-7-5-10(6-8-11)19(22)23)4-2-1-3-13-15-12(9-25-13)17-16(21)18-15/h5-8,12-13,15H,1-4,9H2,(H2,17,18,21)/t12-,13-,15-/m0/s1
InChIKey
YUDNXDTXQPYKCA-YDHLFZDLSA-N
Compound name
(4-nitrophenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

447
Patents

365.10455 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11183 180.1
[M+Na]+ 388.09377 187.2
[M+NH4]+ 383.13837 185.1
[M+K]+ 404.06771 187.6
[M-H]- 364.09727 180.6
[M+Na-2H]- 386.07922 180.4
[M]+ 365.10400 181.0
[M]- 365.10510 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe