CID 506781

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

Structural Information

Molecular Formula
C28H34ClN3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=CC(=C(C=C2)O)Cl)OCC3=CC=CC=C3
InChI
InChI=1S/C28H34ClN3O6/c1-4-20(15-33)30-27(36)23-13-21(38-16-18-8-6-5-7-9-18)14-32(23)28(37)25(17(2)3)31-26(35)19-10-11-24(34)22(29)12-19/h5-12,15,17,20-21,23,25,34H,4,13-14,16H2,1-3H3,(H,30,36)(H,31,35)/t20-,21+,23-,25-/m0/s1
InChIKey
LMHMIDYSJSVREX-UPPNCUKMSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(3-chloro-4-hydroxybenzoyl)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

543.2136 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.22088 228.5
[M+Na]+ 566.20282 228.5
[M-H]- 542.20632 234.7
[M+NH4]+ 561.24742 232.6
[M+K]+ 582.17676 225.3
[M+H-H2O]+ 526.21086 219.7
[M+HCOO]- 588.21180 238.3
[M+CH3COO]- 602.22745 251.9
[M+Na-2H]- 564.18827 219.5
[M]+ 543.21305 231.3
[M]- 543.21415 231.3
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.