CID 472442

N-{(1s,2r)-3-[(benzo[c]1,2,5-oxadiazol-4-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-benzylpropyl}(tert-butoxy)carboxamide

Structural Information

Molecular Formula
C25H34N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=CC3=NON=C32
InChI
InChI=1S/C25H34N4O6S/c1-17(2)15-29(36(32,33)22-13-9-12-19-23(22)28-35-27-19)16-21(30)20(14-18-10-7-6-8-11-18)26-24(31)34-25(3,4)5/h6-13,17,20-21,30H,14-16H2,1-5H3,(H,26,31)/t20-,21+/m0/s1
InChIKey
CXZKZVXJANDVQA-LEWJYISDSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[2,1,3-benzoxadiazol-4-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22718 222.9
[M+Na]+ 541.20912 224.6
[M-H]- 517.21262 228.1
[M+NH4]+ 536.25372 226.8
[M+K]+ 557.18306 224.7
[M+H-H2O]+ 501.21716 214.3
[M+HCOO]- 563.21810 232.7
[M+CH3COO]- 577.23375 245.4
[M+Na-2H]- 539.19457 225.0
[M]+ 518.21935 231.5
[M]- 518.22045 231.5
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.