CID 508301

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

Structural Information

Molecular Formula
C30H36N2O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C=CC3=CC=CC=C3
InChI
InChI=1S/C30H36N2O5S/c1-24(2)21-32(38(35,36)19-18-25-12-6-3-7-13-25)22-29(33)28(20-26-14-8-4-9-15-26)31-30(34)37-23-27-16-10-5-11-17-27/h3-19,24,28-29,33H,20-23H2,1-2H3,(H,31,34)/t28-,29+/m0/s1
InChIKey
AEWUIBFUCCDMMI-URLMMPGGSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2345 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.24178 230.4
[M+Na]+ 559.22372 228.3
[M-H]- 535.22722 237.2
[M+NH4]+ 554.26832 233.4
[M+K]+ 575.19766 224.4
[M+H-H2O]+ 519.23176 219.3
[M+HCOO]- 581.23270 242.5
[M+CH3COO]- 595.24835 248.5
[M+Na-2H]- 557.20917 228.5
[M]+ 536.23395 233.3
[M]- 536.23505 233.3
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.