CID 506813

(2s,4r)-4-benzyloxy-1-[(2s)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-methyl-butanoyl]-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C28H37N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=C(OC(=C2)C)C)OCC3=CC=CC=C3
InChI
InChI=1S/C28H37N3O6/c1-6-21(15-32)29-27(34)24-13-22(36-16-20-10-8-7-9-11-20)14-31(24)28(35)25(17(2)3)30-26(33)23-12-18(4)37-19(23)5/h7-12,15,17,21-22,24-25H,6,13-14,16H2,1-5H3,(H,29,34)(H,30,33)/t21-,22+,24-,25-/m0/s1
InChIKey
RGDCRKPUMZOMRA-VRUIKYSZSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-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

511.26825 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.27553 227.8
[M+Na]+ 534.25747 227.2
[M-H]- 510.26097 236.3
[M+NH4]+ 529.30207 233.5
[M+K]+ 550.23141 227.1
[M+H-H2O]+ 494.26551 219.1
[M+HCOO]- 556.26645 243.1
[M+CH3COO]- 570.28210 250.7
[M+Na-2H]- 532.24292 217.5
[M]+ 511.26770 231.0
[M]- 511.26880 231.1
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.