CID 506785

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

Structural Information

Molecular Formula
C30H40N4O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C(=C2CCCCC2)C#N)OCC3=CC=CC=C3
InChI
InChI=1S/C30H40N4O5/c1-4-23(18-35)32-29(37)26-15-24(39-19-21-11-7-5-8-12-21)17-34(26)30(38)27(20(2)3)33-28(36)25(16-31)22-13-9-6-10-14-22/h5,7-8,11-12,18,20,23-24,26-27H,4,6,9-10,13-15,17,19H2,1-3H3,(H,32,37)(H,33,36)/t23-,24+,26-,27-/m0/s1
InChIKey
MLZHNEBRMBGGIP-FLABLRJTSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-cyano-2-cyclohexylideneacetyl)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

536.29987 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30715 234.3
[M+Na]+ 559.28909 232.1
[M-H]- 535.29259 237.3
[M+NH4]+ 554.33369 236.5
[M+K]+ 575.26303 227.6
[M+H-H2O]+ 519.29713 217.7
[M+HCOO]- 581.29807 241.0
[M+CH3COO]- 595.31372 258.2
[M+Na-2H]- 557.27454 222.5
[M]+ 536.29932 223.8
[M]- 536.30042 223.8
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.