CID 506817

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

Structural Information

Molecular Formula
C29H37N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=CC=C2OC)OCC3=CC=CC=C3
InChI
InChI=1S/C29H37N3O6/c1-5-21(17-33)30-28(35)24-15-22(38-18-20-11-7-6-8-12-20)16-32(24)29(36)26(19(2)3)31-27(34)23-13-9-10-14-25(23)37-4/h6-14,17,19,21-22,24,26H,5,15-16,18H2,1-4H3,(H,30,35)(H,31,34)/t21-,22+,24-,26-/m0/s1
InChIKey
ZUDSIVVSVDQHLN-VAJMTYMLSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-methoxybenzoyl)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

523.26825 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.27553 227.4
[M+Na]+ 546.25747 225.5
[M-H]- 522.26097 234.1
[M+NH4]+ 541.30207 231.5
[M+K]+ 562.23141 224.2
[M+H-H2O]+ 506.26551 216.8
[M+HCOO]- 568.26645 242.5
[M+CH3COO]- 582.28210 252.1
[M+Na-2H]- 544.24292 219.1
[M]+ 523.26770 229.0
[M]- 523.26880 229.0
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.