CID 471352

(2s)-n-[(1s,2r)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-3-methylsulfonyl-propanamide

Structural Information

Molecular Formula
C26H38N2O6S2
SMILES
C[C@H](CS(=O)(=O)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CCC(C)C)S(=O)(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C26H38N2O6S2/c1-20(2)15-16-28(36(33,34)23-13-9-6-10-14-23)18-25(29)24(17-22-11-7-5-8-12-22)27-26(30)21(3)19-35(4,31)32/h5-14,20-21,24-25,29H,15-19H2,1-4H3,(H,27,30)/t21-,24+,25-/m1/s1
InChIKey
QCIZYYJWZGRQEH-IEZKXTBUSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

538.2171 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22438 225.1
[M+Na]+ 561.20632 222.6
[M-H]- 537.20982 228.0
[M+NH4]+ 556.25092 228.4
[M+K]+ 577.18026 219.4
[M+H-H2O]+ 521.21436 215.8
[M+HCOO]- 583.21530 229.4
[M+CH3COO]- 597.23095 248.1
[M+Na-2H]- 559.19177 223.5
[M]+ 538.21655 229.7
[M]- 538.21765 229.7
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

patents stripe