CID 472466

N-[(1s,2r)-3-({[4-(acetylamino)phenyl]sulfonyl}(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl]-n'-(tert-butyl)ethane-1,2-diamide

Structural Information

Molecular Formula
C28H40N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C(=O)NC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C
InChI
InChI=1S/C28H40N4O6S/c1-19(2)17-32(39(37,38)23-14-12-22(13-15-23)29-20(3)33)18-25(34)24(16-21-10-8-7-9-11-21)30-26(35)27(36)31-28(4,5)6/h7-15,19,24-25,34H,16-18H2,1-6H3,(H,29,33)(H,30,35)(H,31,36)/t24-,25+/m0/s1
InChIKey
VEJGVSGUQHWERU-LOSJGSFVSA-N
Compound name
N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-tert-butyloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.26685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.27413 231.8
[M+Na]+ 583.25607 228.1
[M-H]- 559.25957 235.8
[M+NH4]+ 578.30067 233.8
[M+K]+ 599.23001 228.0
[M+H-H2O]+ 543.26411 222.2
[M+HCOO]- 605.26505 242.1
[M+CH3COO]- 619.28070 260.9
[M+Na-2H]- 581.24152 229.4
[M]+ 560.26630 234.5
[M]- 560.26740 234.5
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.