CID 6478591

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

Structural Information

Molecular Formula
C30H37N3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)/C=C/C2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C30H37N3O5/c1-4-24(19-34)31-29(36)26-17-25(38-20-23-13-9-6-10-14-23)18-33(26)30(37)28(21(2)3)32-27(35)16-15-22-11-7-5-8-12-22/h5-16,19,21,24-26,28H,4,17-18,20H2,1-3H3,(H,31,36)(H,32,35)/b16-15+/t24-,25+,26-,28-/m0/s1
InChIKey
XOJOKKXCSHGZJL-UIHHJOEXSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]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

519.2733 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28058 229.1
[M+Na]+ 542.26252 226.6
[M-H]- 518.26602 235.4
[M+NH4]+ 537.30712 233.2
[M+K]+ 558.23646 223.5
[M+H-H2O]+ 502.27056 218.3
[M+HCOO]- 564.27150 243.9
[M+CH3COO]- 578.28715 250.2
[M+Na-2H]- 540.24797 220.6
[M]+ 519.27275 228.5
[M]- 519.27385 228.5
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.