CID 506784

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

Structural Information

Molecular Formula
C32H37N3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=CC3=CC=CC=C32)OCC4=CC=CC=C4
InChI
InChI=1S/C32H37N3O5/c1-4-24(19-36)33-31(38)28-17-25(40-20-22-11-6-5-7-12-22)18-35(28)32(39)29(21(2)3)34-30(37)27-16-10-14-23-13-8-9-15-26(23)27/h5-16,19,21,24-25,28-29H,4,17-18,20H2,1-3H3,(H,33,38)(H,34,37)/t24-,25+,28-,29-/m0/s1
InChIKey
JFHAFGFNLFOHFX-BXCBQBLLSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-(naphthalene-1-carbonylamino)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

543.2733 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.28058 232.7
[M+Na]+ 566.26252 230.6
[M-H]- 542.26602 239.8
[M+NH4]+ 561.30712 236.6
[M+K]+ 582.23646 227.7
[M+H-H2O]+ 526.27056 221.9
[M+HCOO]- 588.27150 246.0
[M+CH3COO]- 602.28715 256.4
[M+Na-2H]- 564.24797 225.8
[M]+ 543.27275 232.6
[M]- 543.27385 232.6
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.