CID 480322

1n-(3-methylsulfonylisobutyryl)-(1s,2r)-1-benzyl-3-(4-cyano-2,2-dimethylbutyl) [4-methoxyphenylsulfonyl] amino-2-hydroxypropyl amine

Structural Information

Molecular Formula
C30H43N3O7S2
SMILES
CC(CC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)CCC#N)S(=O)(=O)C2=CC=C(C=C2)OC)O)CS(=O)(=O)C
InChI
InChI=1S/C30H43N3O7S2/c1-23(21-41(5,36)37)18-29(35)32-27(19-24-10-7-6-8-11-24)28(34)20-33(22-30(2,3)16-9-17-31)42(38,39)26-14-12-25(40-4)13-15-26/h6-8,10-15,23,27-28,34H,9,16,18-22H2,1-5H3,(H,32,35)/t23?,27-,28+/m0/s1
InChIKey
SWMYYSZCSZCJEA-WHWDJVTISA-N
Compound name
N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-4-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.2543 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.26158 260.5
[M+Na]+ 644.24352 259.5
[M-H]- 620.24702 262.7
[M+NH4]+ 639.28812 260.3
[M+K]+ 660.21746 257.4
[M+H-H2O]+ 604.25156 244.8
[M+HCOO]- 666.25250 260.8
[M+CH3COO]- 680.26815 266.5
[M+Na-2H]- 642.22897 258.1
[M]+ 621.25375 261.5
[M]- 621.25485 261.5
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.