CID 45052546

Nsc-371978

Structural Information

Molecular Formula
C14H20N4O4S
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=N3)N
InChI
InChI=1S/C14H20N4O4S/c15-14-16-8-7-23-9(13(8)17-14)3-1-2-4-12(21)22-18-10(19)5-6-11(18)20/h8-9,13H,1-7H2,(H3,15,16,17)/t8-,9-,13-/m0/s1
InChIKey
RVNCPTOYUFIJGP-RVBZMBCESA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

340.1205 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12778 179.4
[M+Na]+ 363.10972 185.6
[M-H]- 339.11322 181.9
[M+NH4]+ 358.15432 194.7
[M+K]+ 379.08366 182.7
[M+H-H2O]+ 323.11776 173.5
[M+HCOO]- 385.11870 190.9
[M+CH3COO]- 399.13435 206.4
[M+Na-2H]- 361.09517 172.4
[M]+ 340.11995 179.7
[M]- 340.12105 179.7
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

patents stripe