CID 508298

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

Structural Information

Molecular Formula
C24H31F3N2O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C24H31F3N2O5S/c1-18(2)13-14-29(35(32,33)24(25,26)27)16-22(30)21(15-19-9-5-3-6-10-19)28-23(31)34-17-20-11-7-4-8-12-20/h3-12,18,21-22,30H,13-17H2,1-2H3,(H,28,31)/t21-,22+/m0/s1
InChIKey
ANXBFGLHCHRCAA-FCHUYYIVSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl(trifluoromethylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.19055 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19783 217.8
[M+Na]+ 539.17977 217.5
[M-H]- 515.18327 218.2
[M+NH4]+ 534.22437 222.3
[M+K]+ 555.15371 214.7
[M+H-H2O]+ 499.18781 205.9
[M+HCOO]- 561.18875 225.9
[M+CH3COO]- 575.20440 243.9
[M+Na-2H]- 537.16522 215.7
[M]+ 516.19000 218.4
[M]- 516.19110 218.4
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.