CID 506793

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

Structural Information

Molecular Formula
C32H37N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=C(C=CC3=CC=CC=C32)O)OCC4=CC=CC=C4
InChI
InChI=1S/C32H37N3O6/c1-4-23(18-36)33-30(38)26-16-24(41-19-21-10-6-5-7-11-21)17-35(26)32(40)29(20(2)3)34-31(39)28-25-13-9-8-12-22(25)14-15-27(28)37/h5-15,18,20,23-24,26,29,37H,4,16-17,19H2,1-3H3,(H,33,38)(H,34,39)/t23-,24+,26-,29-/m0/s1
InChIKey
KCGBAOCIESVTTG-LPOSOKHSSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-hydroxynaphthalene-1-carbonyl)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

559.26825 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.27553 234.3
[M+Na]+ 582.25747 232.3
[M-H]- 558.26097 240.5
[M+NH4]+ 577.30207 237.0
[M+K]+ 598.23141 229.9
[M+H-H2O]+ 542.26551 224.0
[M+HCOO]- 604.26645 246.2
[M+CH3COO]- 618.28210 258.1
[M+Na-2H]- 580.24292 226.8
[M]+ 559.26770 234.3
[M]- 559.26880 234.3
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.