CID 475235

N-[(1s,2r)-1-benzyl-4-[[(1s)-2-(tert-butylamino)-2-oxo-1-phenyl-ethyl]amino]-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C31H39N3O4
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN[C@@H](C3=CC=CC=C3)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C31H39N3O4/c1-21-24(16-11-17-26(21)35)29(37)33-25(20-22-12-7-5-8-13-22)27(36)18-19-32-28(23-14-9-6-10-15-23)30(38)34-31(2,3)4/h5-17,25,27-28,32,35-36H,18-20H2,1-4H3,(H,33,37)(H,34,38)/t25-,27+,28-/m0/s1
InChIKey
OVZOCWNJGKDNCQ-ITHJLQSDSA-N
Compound name
N-[(2S,3R)-5-[[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.29407 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.30135 227.8
[M+Na]+ 540.28329 225.2
[M-H]- 516.28679 232.8
[M+NH4]+ 535.32789 230.2
[M+K]+ 556.25723 221.9
[M+H-H2O]+ 500.29133 217.3
[M+HCOO]- 562.29227 242.2
[M+CH3COO]- 576.30792 251.2
[M+Na-2H]- 538.26874 224.7
[M]+ 517.29352 225.5
[M]- 517.29462 225.5
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.