CID 468403

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

Structural Information

Molecular Formula
C31H37N5O5
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)C3=CC=CC=N3)O
InChI
InChI=1S/C31H37N5O5/c1-31(2,3)36-28(39)22-14-8-7-13-21(22)18-26(37)24(17-20-11-5-4-6-12-20)34-30(41)25(19-27(32)38)35-29(40)23-15-9-10-16-33-23/h4-16,24-26,37H,17-19H2,1-3H3,(H2,32,38)(H,34,41)(H,35,40)(H,36,39)/t24-,25-,26+/m0/s1
InChIKey
RTOMGWWXLCHZNW-KKUQBAQOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(pyridine-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.2795 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.28678 232.4
[M+Na]+ 582.26872 228.1
[M-H]- 558.27222 237.0
[M+NH4]+ 577.31332 231.2
[M+K]+ 598.24266 226.8
[M+H-H2O]+ 542.27676 221.0
[M+HCOO]- 604.27770 246.1
[M+CH3COO]- 618.29335 261.6
[M+Na-2H]- 580.25417 229.3
[M]+ 559.27895 229.2
[M]- 559.28005 229.2
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.