CID 472440

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

Structural Information

Molecular Formula
C29H34N4O6S
SMILES
C[C@H](C1=CC=CC=C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=CC4=NON=C43)O
InChI
InChI=1S/C29H34N4O6S/c1-20(2)18-33(40(36,37)27-16-10-15-24-28(27)32-39-31-24)19-26(34)25(17-22-11-6-4-7-12-22)30-29(35)38-21(3)23-13-8-5-9-14-23/h4-16,20-21,25-26,34H,17-19H2,1-3H3,(H,30,35)/t21-,25+,26-/m1/s1
InChIKey
YDVIIYMRNYIASK-QGUKFAFCSA-N
Compound name
[(1R)-1-phenylethyl] 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

566.2199 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22718 231.7
[M+Na]+ 589.20912 232.0
[M-H]- 565.21262 239.6
[M+NH4]+ 584.25372 232.6
[M+K]+ 605.18306 231.4
[M+H-H2O]+ 549.21716 221.6
[M+HCOO]- 611.21810 242.0
[M+CH3COO]- 625.23375 254.0
[M+Na-2H]- 587.19457 232.2
[M]+ 566.21935 239.0
[M]- 566.22045 239.0
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.