CID 446905

6-[5-(2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl)-pentanoylamino]-hexanoic acid

Structural Information

Molecular Formula
C16H27N3O4S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1
InChIKey
CMUGHZFPFWNUQT-HUBLWGQQSA-N
Compound name
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

1045
Patents

357.17224 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17952 185.9
[M+Na]+ 380.16146 187.9
[M-H]- 356.16496 182.2
[M+NH4]+ 375.20606 198.4
[M+K]+ 396.13540 183.2
[M+H-H2O]+ 340.16950 179.6
[M+HCOO]- 402.17044 193.4
[M+CH3COO]- 416.18609 207.1
[M+Na-2H]- 378.14691 179.9
[M]+ 357.17169 184.8
[M]- 357.17279 184.8
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