CID 506799

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

Structural Information

Molecular Formula
C32H43N3O5
SMILES
CCCC(C1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC)C=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H43N3O5/c1-5-13-27(24-16-11-8-12-17-24)30(37)34-29(22(3)4)32(39)35-19-26(40-21-23-14-9-7-10-15-23)18-28(35)31(38)33-25(6-2)20-36/h7-12,14-17,20,22,25-29H,5-6,13,18-19,21H2,1-4H3,(H,33,38)(H,34,37)/t25-,26+,27?,28-,29-/m0/s1
InChIKey
PGKWEZMOVMLSBD-HIJVPPOPSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-(2-phenylpentanoylamino)butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.32025 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.32753 237.8
[M+Na]+ 572.30947 233.7
[M-H]- 548.31297 243.6
[M+NH4]+ 567.35407 240.5
[M+K]+ 588.28341 231.6
[M+H-H2O]+ 532.31751 226.9
[M+HCOO]- 594.31845 250.7
[M+CH3COO]- 608.33410 257.9
[M+Na-2H]- 570.29492 227.4
[M]+ 549.31970 238.0
[M]- 549.32080 238.0
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.