CID 480301

Schembl1602764

Structural Information

Molecular Formula
C29H41N3O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)CCC#N)S(=O)(=O)C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C29H41N3O6S/c1-28(2,3)38-27(34)31-25(19-22-11-8-7-9-12-22)26(33)20-32(21-29(4,5)17-10-18-30)39(35,36)24-15-13-23(37-6)14-16-24/h7-9,11-16,25-26,33H,10,17,19-21H2,1-6H3,(H,31,34)/t25-,26+/m0/s1
InChIKey
CSDIDBXRYDEMTN-IZZNHLLZSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

559.2716 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.27888 246.7
[M+Na]+ 582.26082 247.4
[M-H]- 558.26432 249.9
[M+NH4]+ 577.30542 249.1
[M+K]+ 598.23476 245.9
[M+H-H2O]+ 542.26886 231.0
[M+HCOO]- 604.26980 252.9
[M+CH3COO]- 618.28545 259.1
[M+Na-2H]- 580.24627 244.7
[M]+ 559.27105 247.3
[M]- 559.27215 247.3
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.