CID 506792

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

Structural Information

Molecular Formula
C29H36FN3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C(C2=CC=CC=C2)F)OCC3=CC=CC=C3
InChI
InChI=1S/C29H36FN3O5/c1-4-22(17-34)31-27(35)24-15-23(38-18-20-11-7-5-8-12-20)16-33(24)29(37)26(19(2)3)32-28(36)25(30)21-13-9-6-10-14-21/h5-14,17,19,22-26H,4,15-16,18H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,24-,25?,26-/m0/s1
InChIKey
TXSFHYOPOBEQIT-AIRDJILKSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-fluoro-2-phenylacetyl)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

525.2639 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.27118 227.8
[M+Na]+ 548.25312 225.1
[M-H]- 524.25662 232.8
[M+NH4]+ 543.29772 231.5
[M+K]+ 564.22706 223.1
[M+H-H2O]+ 508.26116 216.4
[M+HCOO]- 570.26210 240.7
[M+CH3COO]- 584.27775 252.0
[M+Na-2H]- 546.23857 218.2
[M]+ 525.26335 226.1
[M]- 525.26445 226.1
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.