CID 475232

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

Structural Information

Molecular Formula
C25H35N3O4
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCNCC(=O)NC(C)(C)C)O
InChI
InChI=1S/C25H35N3O4/c1-17-19(11-8-12-21(17)29)24(32)27-20(15-18-9-6-5-7-10-18)22(30)13-14-26-16-23(31)28-25(2,3)4/h5-12,20,22,26,29-30H,13-16H2,1-4H3,(H,27,32)(H,28,31)/t20-,22+/m0/s1
InChIKey
HBXPDQXYSGUZSM-RBBKRZOGSA-N
Compound name
N-[(2S,3R)-5-[[2-(tert-butylamino)-2-oxoethyl]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

441.26276 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.27004 210.2
[M+Na]+ 464.25198 209.6
[M-H]- 440.25548 212.7
[M+NH4]+ 459.29658 216.5
[M+K]+ 480.22592 206.7
[M+H-H2O]+ 424.26002 201.1
[M+HCOO]- 486.26096 226.4
[M+CH3COO]- 500.27661 236.8
[M+Na-2H]- 462.23743 208.1
[M]+ 441.26221 209.0
[M]- 441.26331 209.0
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

No patent data available for this compound.