CID 497481

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

Structural Information

Molecular Formula
C21H31N3O6S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)[C@H](C(C)C)NOCC3=CC=CC=C3)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C21H31N3O6S/c1-5-16-19-17(24(20(16)25)31(4,27)28)11-12-23(19)30-21(26)18(14(2)3)22-29-13-15-9-7-6-8-10-15/h6-10,14,16-19,22H,5,11-13H2,1-4H3/t16?,17-,18-,19+/m0/s1
InChIKey
FJZNPKKJKHUDAS-HRVKUGKESA-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)-3-methyl-2-(phenylmethoxyamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.19336 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.20064 207.5
[M+Na]+ 476.18258 210.9
[M-H]- 452.18608 212.1
[M+NH4]+ 471.22718 218.1
[M+K]+ 492.15652 209.3
[M+H-H2O]+ 436.19062 201.2
[M+HCOO]- 498.19156 217.2
[M+CH3COO]- 512.20721 232.0
[M+Na-2H]- 474.16803 202.5
[M]+ 453.19281 213.2
[M]- 453.19391 213.2
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.