CID 497482

[(3as,6ar)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-1-yl] (2s)-2-amino-3-methyl-butanoate

Structural Information

Molecular Formula
C14H25N3O5S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)[C@H](C(C)C)N)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C14H25N3O5S/c1-5-9-12-10(17(13(9)18)23(4,20)21)6-7-16(12)22-14(19)11(15)8(2)3/h8-12H,5-7,15H2,1-4H3/t9?,10-,11-,12+/m0/s1
InChIKey
QJYVYQGUBIAFKK-HSTDOPHLSA-N
Compound name
[(3aS,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl] (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1515 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15878 181.3
[M+Na]+ 370.14072 187.1
[M-H]- 346.14422 182.7
[M+NH4]+ 365.18532 196.6
[M+K]+ 386.11466 186.0
[M+H-H2O]+ 330.14876 176.8
[M+HCOO]- 392.14970 190.9
[M+CH3COO]- 406.16535 213.0
[M+Na-2H]- 368.12617 175.8
[M]+ 347.15095 184.5
[M]- 347.15205 184.5
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

No patent data available for this compound.