CID 155819643

2470384-86-0

Structural Information

Molecular Formula
C10H17N3O4S
SMILES
C1[C@H]2[C@@H]([C@@H](S1(=N)=O)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H17N3O4S/c11-18(17)5-6-9(13-10(16)12-6)7(18)3-1-2-4-8(14)15/h6-7,9,11H,1-5H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-,18?/m0/s1
InChIKey
GHFHTLYKBUCIEM-UVLIGIHASA-N
Compound name
5-[(3aS,4S,6aR)-5-imino-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.09396 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10124 159.5
[M+Na]+ 298.08318 166.5
[M-H]- 274.08668 157.2
[M+NH4]+ 293.12778 177.7
[M+K]+ 314.05712 161.9
[M+H-H2O]+ 258.09122 155.5
[M+HCOO]- 320.09216 170.0
[M+CH3COO]- 334.10781 189.5
[M+Na-2H]- 296.06863 158.2
[M]+ 275.09341 157.2
[M]- 275.09451 157.2
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.