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]+ 395.16353 195.6
[M+Na]+ 417.14547 197.2
[M-H]- 393.14897 199.6
[M+NH4]+ 412.19007 206.7
[M+K]+ 433.11941 195.2
[M+H-H2O]+ 377.15351 187.1
[M+HCOO]- 439.15445 208.4
[M+CH3COO]- 453.17010 218.5
[M+Na-2H]- 415.13092 190.3
[M]+ 394.15570 199.2
[M]- 394.15680 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.