CID 446904

6-(2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl)-hexanoic acid

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1
InChIKey
CUIOUBJXOZHWNJ-NRPADANISA-N
Compound name
6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

258.10382 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11110 161.1
[M+Na]+ 281.09304 166.7
[M-H]- 257.09654 158.4
[M+NH4]+ 276.13764 178.4
[M+K]+ 297.06698 162.6
[M+H-H2O]+ 241.10108 156.0
[M+HCOO]- 303.10202 169.9
[M+CH3COO]- 317.11767 185.5
[M+Na-2H]- 279.07849 157.0
[M]+ 258.10327 159.1
[M]- 258.10437 159.1
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