CID 497485

[(3as,6s,6ar)-4-acetyl-6-ethyl-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
C22H31N3O5
SMILES
CC[C@H]1[C@@H]2[C@H](CCN2OC(=O)[C@H](C(C)C)NOCC3=CC=CC=C3)N(C1=O)C(=O)C
InChI
InChI=1S/C22H31N3O5/c1-5-17-20-18(25(15(4)26)21(17)27)11-12-24(20)30-22(28)19(14(2)3)23-29-13-16-9-7-6-8-10-16/h6-10,14,17-20,23H,5,11-13H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKey
SKYLMPIFVJZJMV-LWYYNNOASA-N
Compound name
[(3aS,6S,6aR)-4-acetyl-6-ethyl-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

417.22638 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.23366 201.7
[M+Na]+ 440.21560 204.2
[M-H]- 416.21910 206.1
[M+NH4]+ 435.26020 213.1
[M+K]+ 456.18954 202.5
[M+H-H2O]+ 400.22364 193.7
[M+HCOO]- 462.22458 216.2
[M+CH3COO]- 476.24023 229.8
[M+Na-2H]- 438.20105 194.6
[M]+ 417.22583 204.0
[M]- 417.22693 204.0
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.