CID 471216

(2r)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(benzylcarbamoylamino)butanediamide

Structural Information

Molecular Formula
C33H41N5O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)N)NC(=O)NCC3=CC=CC=C3)O
InChI
InChI=1S/C33H41N5O5/c1-33(2,3)38-30(41)25-17-11-10-16-24(25)19-28(39)26(18-22-12-6-4-7-13-22)36-31(42)27(20-29(34)40)37-32(43)35-21-23-14-8-5-9-15-23/h4-17,26-28,39H,18-21H2,1-3H3,(H2,34,40)(H,36,42)(H,38,41)(H2,35,37,43)/t26-,27+,28+/m0/s1
InChIKey
YHOXCTYZKKLZRL-UPRLRBBYSA-N
Compound name
(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.3108 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31808 240.3
[M+Na]+ 610.30002 234.4
[M-H]- 586.30352 245.5
[M+NH4]+ 605.34462 239.0
[M+K]+ 626.27396 233.6
[M+H-H2O]+ 570.30806 229.0
[M+HCOO]- 632.30900 255.6
[M+CH3COO]- 646.32465 269.4
[M+Na-2H]- 608.28547 236.4
[M]+ 587.31025 236.5
[M]- 587.31135 236.5
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.