CID 480330

{(1s,2r)-1-benzyl-3-[(4-cyano-2,2-dimethyl-butyl)-(4-benzyloxybenzenesulfonyl)-amino]-2-hydroxy-propyl]-carbamic acid [1,3]dioxan-5-yl ester

Structural Information

Molecular Formula
C35H43N3O8S
SMILES
CC(C)(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C35H43N3O8S/c1-35(2,18-9-19-36)25-38(47(41,42)31-16-14-29(15-17-31)45-22-28-12-7-4-8-13-28)21-33(39)32(20-27-10-5-3-6-11-27)37-34(40)46-30-23-43-26-44-24-30/h3-8,10-17,30,32-33,39H,9,18,20-26H2,1-2H3,(H,37,40)/t32-,33+/m0/s1
InChIKey
HNRXJGHNGWUYDA-JHOUSYSJSA-N
Compound name
1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

665.2771 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.28438 263.2
[M+Na]+ 688.26632 261.5
[M-H]- 664.26982 270.0
[M+NH4]+ 683.31092 257.7
[M+K]+ 704.24026 260.2
[M+H-H2O]+ 648.27436 245.1
[M+HCOO]- 710.27530 266.4
[M+CH3COO]- 724.29095 273.3
[M+Na-2H]- 686.25177 262.0
[M]+ 665.27655 260.8
[M]- 665.27765 260.8
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

patents stripe