CID 10871907

(2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

Structural Information

Molecular Formula
C15H19N3O5S
SMILES
CN(C)C(=O)[C@@H]1C[C@@H](CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S
InChI
InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKey
VGLBNJWGUYQZHD-STQMWFEESA-N
Compound name
(4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

353.10455 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11183 180.7
[M+Na]+ 376.09377 184.4
[M-H]- 352.09727 187.3
[M+NH4]+ 371.13837 193.7
[M+K]+ 392.06771 179.1
[M+H-H2O]+ 336.10181 177.3
[M+HCOO]- 398.10275 197.5
[M+CH3COO]- 412.11840 208.8
[M+Na-2H]- 374.07922 179.6
[M]+ 353.10400 181.9
[M]- 353.10510 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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