CID 508297

Benzyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isopentyl(2-naphthylsulfonyl)amino]propyl]carbamate

Structural Information

Molecular Formula
C33H38N2O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C33H38N2O5S/c1-25(2)19-20-35(41(38,39)30-18-17-28-15-9-10-16-29(28)22-30)23-32(36)31(21-26-11-5-3-6-12-26)34-33(37)40-24-27-13-7-4-8-14-27/h3-18,22,25,31-32,36H,19-21,23-24H2,1-2H3,(H,34,37)/t31-,32+/m0/s1
InChIKey
IOXKACVRGIDBIU-AJQTZOPKSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2501 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.25738 237.0
[M+Na]+ 597.23932 234.9
[M-H]- 573.24282 244.2
[M+NH4]+ 592.28392 239.3
[M+K]+ 613.21326 231.5
[M+H-H2O]+ 557.24736 225.8
[M+HCOO]- 619.24830 247.4
[M+CH3COO]- 633.26395 257.4
[M+Na-2H]- 595.22477 236.9
[M]+ 574.24955 240.7
[M]- 574.25065 240.7
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

No patent data available for this compound.