CID 507726

Benzyl n-[(1s,2r)-1-benzyl-3-[dimethylsulfamoyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C27H32FN3O5S
SMILES
CN(C)S(=O)(=O)N(CC1=CC=C(C=C1)F)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C27H32FN3O5S/c1-30(2)37(34,35)31(18-22-13-15-24(28)16-14-22)19-26(32)25(17-21-9-5-3-6-10-21)29-27(33)36-20-23-11-7-4-8-12-23/h3-16,25-26,32H,17-20H2,1-2H3,(H,29,33)/t25-,26+/m0/s1
InChIKey
HBBQUNNIEFPXMY-IZZNHLLZSA-N
Compound name
benzyl N-[(2S,3R)-4-[dimethylsulfamoyl-[(4-fluorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.20465 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.21193 224.2
[M+Na]+ 552.19387 223.4
[M-H]- 528.19737 231.6
[M+NH4]+ 547.23847 228.0
[M+K]+ 568.16781 221.2
[M+H-H2O]+ 512.20191 212.0
[M+HCOO]- 574.20285 238.4
[M+CH3COO]- 588.21850 252.5
[M+Na-2H]- 550.17932 223.7
[M]+ 529.20410 227.4
[M]- 529.20520 227.4
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

No patent data available for this compound.