CID 480337

Schembl1602731

Structural Information

Molecular Formula
C28H37N3O8S
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)O
InChI
InChI=1S/C28H37N3O8S/c1-28(2,13-6-14-29)19-31(40(35,36)24-11-9-22(32)10-12-24)16-26(33)25(15-21-7-4-3-5-8-21)30-27(34)39-23-17-37-20-38-18-23/h3-5,7-12,23,25-26,32-33H,6,13,15-20H2,1-2H3,(H,30,34)/t25-,26+/m0/s1
InChIKey
HAOPEOZAYWBPCV-IZZNHLLZSA-N
Compound name
1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

575.23016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.23744 241.5
[M+Na]+ 598.21938 240.8
[M-H]- 574.22288 246.0
[M+NH4]+ 593.26398 239.5
[M+K]+ 614.19332 240.8
[M+H-H2O]+ 558.22742 225.2
[M+HCOO]- 620.22836 244.6
[M+CH3COO]- 634.24401 257.7
[M+Na-2H]- 596.20483 240.8
[M]+ 575.22961 238.4
[M]- 575.23071 238.4
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

patents stripe