CID 451727

Bzocasnphe(chohch2)pipconhtbu

Structural Information

Molecular Formula
C32H45N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H45N5O6/c1-32(2,3)36-30(41)26-16-10-11-17-37(26)20-27(38)24(18-22-12-6-4-7-13-22)34-29(40)25(19-28(33)39)35-31(42)43-21-23-14-8-5-9-15-23/h4-9,12-15,24-27,38H,10-11,16-21H2,1-3H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t24-,25-,26-,27+/m0/s1
InChIKey
WWANYGDDKRZWHZ-YIPNQBBMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

595.337 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.34428 237.9
[M+Na]+ 618.32622 230.3
[M-H]- 594.32972 240.9
[M+NH4]+ 613.37082 235.1
[M+K]+ 634.30016 230.3
[M+H-H2O]+ 578.33426 226.7
[M+HCOO]- 640.33520 247.4
[M+CH3COO]- 654.35085 267.4
[M+Na-2H]- 616.31167 232.5
[M]+ 595.33645 232.4
[M]- 595.33755 232.4
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.