CID 506818

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

Structural Information

Molecular Formula
C28H34BrN3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=CC=C2Br)OCC3=CC=CC=C3
InChI
InChI=1S/C28H34BrN3O5/c1-4-20(16-33)30-27(35)24-14-21(37-17-19-10-6-5-7-11-19)15-32(24)28(36)25(18(2)3)31-26(34)22-12-8-9-13-23(22)29/h5-13,16,18,20-21,24-25H,4,14-15,17H2,1-3H3,(H,30,35)(H,31,34)/t20-,21+,24-,25-/m0/s1
InChIKey
KCYJSDCLVHLZJR-JQOLTRQRSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-bromobenzoyl)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

571.16815 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.17543 230.6
[M+Na]+ 594.15737 231.8
[M-H]- 570.16087 239.2
[M+NH4]+ 589.20197 236.9
[M+K]+ 610.13131 221.5
[M+H-H2O]+ 554.16541 225.8
[M+HCOO]- 616.16635 243.4
[M+CH3COO]- 630.18200 252.2
[M+Na-2H]- 592.14282 223.4
[M]+ 571.16760 248.5
[M]- 571.16870 248.5
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.