CID 506768

(2s,4r)-4-benzyloxy-1-[(2s)-2-(benzylsulfonylamino)-3-methyl-butanoyl]-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C28H37N3O6S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NS(=O)(=O)CC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C28H37N3O6S/c1-4-23(17-32)29-27(33)25-15-24(37-18-21-11-7-5-8-12-21)16-31(25)28(34)26(20(2)3)30-38(35,36)19-22-13-9-6-10-14-22/h5-14,17,20,23-26,30H,4,15-16,18-19H2,1-3H3,(H,29,33)/t23-,24+,25-,26-/m0/s1
InChIKey
DVXAAKMRAMXLAH-QYOOZWMWSA-N
Compound name
(2S,4R)-1-[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2403 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.24758 229.6
[M+Na]+ 566.22952 227.8
[M-H]- 542.23302 235.9
[M+NH4]+ 561.27412 233.2
[M+K]+ 582.20346 225.3
[M+H-H2O]+ 526.23756 220.0
[M+HCOO]- 588.23850 239.6
[M+CH3COO]- 602.25415 250.6
[M+Na-2H]- 564.21497 224.2
[M]+ 543.23975 232.4
[M]- 543.24085 232.4
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.