CID 472508

Benzyl n-[(1s,2r)-3-[2,1,3-benzoxadiazol-5-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C28H32N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC4=NON=C4C=C3
InChI
InChI=1S/C28H32N4O6S/c1-20(2)17-32(39(35,36)23-13-14-24-25(16-23)31-38-30-24)18-27(33)26(15-21-9-5-3-6-10-21)29-28(34)37-19-22-11-7-4-8-12-22/h3-14,16,20,26-27,33H,15,17-19H2,1-2H3,(H,29,34)/t26-,27+/m0/s1
InChIKey
UGEDYBFRLKSWPP-RRPNLBNLSA-N
Compound name
benzyl N-[(2S,3R)-4-[2,1,3-benzoxadiazol-5-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

552.2043 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.21158 228.2
[M+Na]+ 575.19352 229.4
[M-H]- 551.19702 236.2
[M+NH4]+ 570.23812 229.8
[M+K]+ 591.16746 228.1
[M+H-H2O]+ 535.20156 217.9
[M+HCOO]- 597.20250 239.8
[M+CH3COO]- 611.21815 250.4
[M+Na-2H]- 573.17897 230.0
[M]+ 552.20375 235.6
[M]- 552.20485 235.6
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.