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

literature stripe

Patent stripe

patents stripe