CID 480303

Schembl12709147

Structural Information

Molecular Formula
C29H41N3O6S
SMILES
CCC(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C29H41N3O6S/c1-6-22(13-10-18-30)20-32(39(35,36)25-16-14-24(37-5)15-17-25)21-27(33)26(19-23-11-8-7-9-12-23)31-28(34)38-29(2,3)4/h7-9,11-12,14-17,22,26-27,33H,6,10,13,19-21H2,1-5H3,(H,31,34)/t22?,26-,27+/m0/s1
InChIKey
DRDBFFPXXUACOD-NYRYZVAPSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[(4-cyano-2-ethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

559.2716 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.27888 245.8
[M+Na]+ 582.26082 246.1
[M-H]- 558.26432 248.8
[M+NH4]+ 577.30542 248.2
[M+K]+ 598.23476 244.3
[M+H-H2O]+ 542.26886 229.8
[M+HCOO]- 604.26980 252.5
[M+CH3COO]- 618.28545 259.5
[M+Na-2H]- 580.24627 241.7
[M]+ 559.27105 246.5
[M]- 559.27215 246.5
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.