CID 3008180

17445-57-7

Structural Information

Molecular Formula
C19H26N2O5S
SMILES
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H26N2O5S/c1-25-18(23)15(10-12-27-2)20-17(22)16-9-6-11-21(16)19(24)26-13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,20,22)/t15-,16-/m0/s1
InChIKey
DLPVKQNXLTYXOG-HOTGVXAUSA-N
Compound name
benzyl (2S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.15625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.163526 195.6
[M+Na]+ 417.145468 197.2
[M-H]- 393.148974 199.6
[M+NH4]+ 412.190073 206.7
[M+K]+ 433.119408 195.2
[M+H-H2O]+ 377.153510 187.1
[M+HCOO]- 439.154451 208.4
[M+CH3COO]- 453.170101 218.5
[M+Na-2H]- 415.130916 190.3
[M]+ 394.15570142 199.2
[M]- 394.15679858 199.2
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.