CID 472588

Allyl n-[(1s,2r)-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C24H31FN2O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC=C)O)S(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C24H31FN2O5S/c1-4-14-32-24(29)26-22(15-19-8-6-5-7-9-19)23(28)17-27(16-18(2)3)33(30,31)21-12-10-20(25)11-13-21/h4-13,18,22-23,28H,1,14-17H2,2-3H3,(H,26,29)/t22-,23+/m0/s1
InChIKey
GFPKUCJVTFGNGP-XZOQPEGZSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1938 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.20108 213.5
[M+Na]+ 501.18302 213.8
[M-H]- 477.18652 216.8
[M+NH4]+ 496.22762 219.8
[M+K]+ 517.15696 210.6
[M+H-H2O]+ 461.19106 203.1
[M+HCOO]- 523.19200 225.2
[M+CH3COO]- 537.20765 239.7
[M+Na-2H]- 499.16847 210.2
[M]+ 478.19325 216.6
[M]- 478.19435 216.6
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.