CID 507730

Benzyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl(pyrrolidin-1-ylsulfonyl)amino]propyl]carbamate

Structural Information

Molecular Formula
C26H37N3O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)N3CCCC3
InChI
InChI=1S/C26H37N3O5S/c1-21(2)18-29(35(32,33)28-15-9-10-16-28)19-25(30)24(17-22-11-5-3-6-12-22)27-26(31)34-20-23-13-7-4-8-14-23/h3-8,11-14,21,24-25,30H,9-10,15-20H2,1-2H3,(H,27,31)/t24-,25+/m0/s1
InChIKey
NWJNUEVLEVWQDT-LOSJGSFVSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(pyrrolidin-1-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.2454 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.25268 219.7
[M+Na]+ 526.23462 217.1
[M-H]- 502.23812 225.8
[M+NH4]+ 521.27922 224.9
[M+K]+ 542.20856 215.1
[M+H-H2O]+ 486.24266 210.0
[M+HCOO]- 548.24360 230.0
[M+CH3COO]- 562.25925 241.5
[M+Na-2H]- 524.22007 216.1
[M]+ 503.24485 221.1
[M]- 503.24595 221.1
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.