CID 471346

(2s)-n-[(1s,2r)-3-[(4-aminophenyl)sulfonyl-isopentyl-amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-3-methylsulfonyl-propanamide

Structural Information

Molecular Formula
C26H39N3O6S2
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=C(C=C2)N)O
InChI
InChI=1S/C26H39N3O6S2/c1-19(2)14-15-29(37(34,35)23-12-10-22(27)11-13-23)17-25(30)24(16-21-8-6-5-7-9-21)28-26(31)20(3)18-36(4,32)33/h5-13,19-20,24-25,30H,14-18,27H2,1-4H3,(H,28,31)/t20-,24+,25-/m1/s1
InChIKey
IUZJMTFEHPCIRK-DCEDVJGZSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(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

9
Patents

553.228 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.23528 227.4
[M+Na]+ 576.21722 224.4
[M-H]- 552.22072 229.7
[M+NH4]+ 571.26182 229.5
[M+K]+ 592.19116 221.3
[M+H-H2O]+ 536.22526 217.8
[M+HCOO]- 598.22620 231.8
[M+CH3COO]- 612.24185 254.3
[M+Na-2H]- 574.20267 225.3
[M]+ 553.22745 230.5
[M]- 553.22855 230.5
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

patents stripe