CID 506776

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

Structural Information

Molecular Formula
C36H42N4O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C36H42N4O6/c1-4-28(22-41)37-35(44)31-20-30(46-23-26-11-7-5-8-12-26)21-40(31)36(45)33(24(2)3)39-32(42)19-25-15-17-29(18-16-25)38-34(43)27-13-9-6-10-14-27/h5-18,22,24,28,30-31,33H,4,19-21,23H2,1-3H3,(H,37,44)(H,38,43)(H,39,42)/t28-,30+,31-,33-/m0/s1
InChIKey
IUDQFCHVHFEQOV-JZAUPOIBSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[2-(4-benzamidophenyl)acetyl]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

626.3104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31768 249.8
[M+Na]+ 649.29962 244.5
[M-H]- 625.30312 258.7
[M+NH4]+ 644.34422 248.3
[M+K]+ 665.27356 242.9
[M+H-H2O]+ 609.30766 237.6
[M+HCOO]- 671.30860 263.7
[M+CH3COO]- 685.32425 273.0
[M+Na-2H]- 647.28507 240.9
[M]+ 626.30985 249.0
[M]- 626.31095 249.0
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.