CID 506775

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

Structural Information

Molecular Formula
C37H44N4O6
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)CC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C37H44N4O6/c1-4-29(23-42)39-36(45)32-21-31(47-24-28-13-9-6-10-14-28)22-41(32)37(46)35(25(2)3)40-34(44)20-27-15-17-30(18-16-27)38-33(43)19-26-11-7-5-8-12-26/h5-18,23,25,29,31-32,35H,4,19-22,24H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t29-,31+,32-,35-/m0/s1
InChIKey
BXDVJOKXIWOUEZ-ZRRBMYGLSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[[2-[4-[(2-phenylacetyl)amino]phenyl]acetyl]amino]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

640.3261 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33338 253.8
[M+Na]+ 663.31532 248.1
[M-H]- 639.31882 262.5
[M+NH4]+ 658.35992 251.7
[M+K]+ 679.28926 246.2
[M+H-H2O]+ 623.32336 241.4
[M+HCOO]- 685.32430 267.4
[M+CH3COO]- 699.33995 275.7
[M+Na-2H]- 661.30077 244.5
[M]+ 640.32555 253.3
[M]- 640.32665 253.3
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.