CID 472509

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

Structural Information

Molecular Formula
C25H32N4O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=NON=C4C=C3
InChI
InChI=1S/C25H32N4O7S/c1-17(2)14-29(37(32,33)20-8-9-21-22(13-20)28-36-27-21)15-24(30)23(12-18-6-4-3-5-7-18)26-25(31)35-19-10-11-34-16-19/h3-9,13,17,19,23-24,30H,10-12,14-16H2,1-2H3,(H,26,31)/t19-,23-,24+/m0/s1
InChIKey
LINYIUXWNXSUQV-WDJPJFJCSA-N
Compound name
[(3S)-oxolan-3-yl] 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

532.19916 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20644 221.1
[M+Na]+ 555.18838 221.6
[M-H]- 531.19188 230.2
[M+NH4]+ 550.23298 224.3
[M+K]+ 571.16232 223.5
[M+H-H2O]+ 515.19642 213.5
[M+HCOO]- 577.19736 231.4
[M+CH3COO]- 591.21301 245.2
[M+Na-2H]- 553.17383 220.6
[M]+ 532.19861 228.1
[M]- 532.19971 228.1
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.