CID 59828156

5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-n-(3-azidopropyl)pentanamide

Structural Information

Molecular Formula
C13H22N6O2S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCN=[N+]=[N-])NC(=O)N2
InChI
InChI=1S/C13H22N6O2S/c14-19-16-7-3-6-15-11(20)5-2-1-4-10-12-9(8-22-10)17-13(21)18-12/h9-10,12H,1-8H2,(H,15,20)(H2,17,18,21)/t9-,10-,12-/m0/s1
InChIKey
SWODDJWJUGOAQB-NHCYSSNCSA-N
Compound name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-azidopropyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

326.1525 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15978 171.0
[M+Na]+ 349.14172 173.2
[M-H]- 325.14522 171.7
[M+NH4]+ 344.18632 185.4
[M+K]+ 365.11566 164.5
[M+H-H2O]+ 309.14976 167.3
[M+HCOO]- 371.15070 187.9
[M+CH3COO]- 385.16635 205.4
[M+Na-2H]- 347.12717 173.4
[M]+ 326.15195 165.9
[M]- 326.15305 165.9
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