CID 471353

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

Structural Information

Molecular Formula
C25H36N2O6S2
SMILES
C[C@H](CS(=O)(=O)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C25H36N2O6S2/c1-19(2)16-27(35(32,33)22-13-9-6-10-14-22)17-24(28)23(15-21-11-7-5-8-12-21)26-25(29)20(3)18-34(4,30)31/h5-14,19-20,23-24,28H,15-18H2,1-4H3,(H,26,29)/t20-,23+,24-/m1/s1
InChIKey
LOTVXPHZJHYXMM-FGCOXFRFSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

524.2015 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.20878 221.1
[M+Na]+ 547.19072 219.0
[M-H]- 523.19422 224.2
[M+NH4]+ 542.23532 225.0
[M+K]+ 563.16466 216.0
[M+H-H2O]+ 507.19876 212.0
[M+HCOO]- 569.19970 225.7
[M+CH3COO]- 583.21535 245.4
[M+Na-2H]- 545.17617 219.8
[M]+ 524.20095 225.4
[M]- 524.20205 225.4
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