CID 486792

N-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-3-methylsulfonyl-propanamide

Structural Information

Molecular Formula
C25H36N2O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)CCS(=O)(=O)C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C25H36N2O7S2/c1-19(2)17-27(36(32,33)22-12-10-21(34-3)11-13-22)18-24(28)23(16-20-8-6-5-7-9-20)26-25(29)14-15-35(4,30)31/h5-13,19,23-24,28H,14-18H2,1-4H3,(H,26,29)/t23-,24+/m0/s1
InChIKey
UURDZJVHLCZKJC-BJKOFHAPSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.1964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20368 224.5
[M+Na]+ 563.18562 223.1
[M-H]- 539.18912 227.9
[M+NH4]+ 558.23022 227.9
[M+K]+ 579.15956 220.2
[M+H-H2O]+ 523.19366 215.1
[M+HCOO]- 585.19460 230.3
[M+CH3COO]- 599.21025 248.0
[M+Na-2H]- 561.17107 224.0
[M]+ 540.19585 231.0
[M]- 540.19695 231.0
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.