CID 506802

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

Structural Information

Molecular Formula
C33H43N3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2CCCC2C3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C33H43N3O5/c1-4-25(20-37)34-32(39)29-18-26(41-21-23-12-7-5-8-13-23)19-36(29)33(40)30(22(2)3)35-31(38)28-17-11-16-27(28)24-14-9-6-10-15-24/h5-10,12-15,20,22,25-30H,4,11,16-19,21H2,1-3H3,(H,34,39)(H,35,38)/t25-,26+,27?,28?,29-,30-/m0/s1
InChIKey
PELCBXCRUSUYKM-AWFXDKFESA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[(2-phenylcyclopentanecarbonyl)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

561.32025 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.32753 237.7
[M+Na]+ 584.30947 233.0
[M-H]- 560.31297 246.9
[M+NH4]+ 579.35407 241.5
[M+K]+ 600.28341 230.6
[M+H-H2O]+ 544.31751 227.4
[M+HCOO]- 606.31845 250.4
[M+CH3COO]- 620.33410 257.9
[M+Na-2H]- 582.29492 225.5
[M]+ 561.31970 234.8
[M]- 561.32080 234.8
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.