CID 15954240

((s)-1-{(1s,2r)-[benzenesulfonyl-(3-methyl-butyl)-amino]-benzyl-hydroxy-propylcarbamoyl}-2-methyl-butyl)-carbamic acid benzyl ester

Structural Information

Molecular Formula
C35H47N3O6S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CCC(C)C)S(=O)(=O)C2=CC=CC=C2)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H47N3O6S/c1-5-27(4)33(37-35(41)44-25-29-17-11-7-12-18-29)34(40)36-31(23-28-15-9-6-10-16-28)32(39)24-38(22-21-26(2)3)45(42,43)30-19-13-8-14-20-30/h6-20,26-27,31-33,39H,5,21-25H2,1-4H3,(H,36,40)(H,37,41)/t27-,31-,32+,33-/m0/s1
InChIKey
FNZIHYYHHDAZLJ-PVVDWXEZSA-N
Compound name
benzyl N-[(2S,3S)-1-[[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.31854 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.32582 252.6
[M+Na]+ 660.30776 245.7
[M-H]- 636.31126 258.0
[M+NH4]+ 655.35236 250.5
[M+K]+ 676.28170 244.7
[M+H-H2O]+ 620.31580 241.0
[M+HCOO]- 682.31674 261.1
[M+CH3COO]- 696.33239 272.1
[M+Na-2H]- 658.29321 247.5
[M]+ 637.31799 256.1
[M]- 637.31909 256.1
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.